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Showing NP-Card for 1,10-Decanediol (NP0083666)

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Record Information
Version2.0
Created at2022-04-29 04:38:05 UTC
Updated at2022-04-29 04:38:05 UTC
NP-MRD IDNP0083666
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,10-Decanediol
Description1,10-Decanediol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. 1,10-Decanediol is found in Taxus chinensis. 1,10-Decanediol was first documented in 2020 (PMID: 33195939). Based on a literature review a small amount of articles have been published on 1,10-Decanediol (PMID: 33498348) (PMID: 32700705) (PMID: 32260560) (PMID: 32257747).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0083666 (1,10-Decanediol)


  Mrv1652304292206382D          

 12 11  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0083666 (1,10-Decanediol)

     RDKit          3D

 34 33  0  0  0  0  0  0  0  0999 V2000
    3.3332    1.4684    0.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    0.5353    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890   -0.8719    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -1.4371    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483   -1.0356   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    0.3202   -1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    0.8755   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222   -0.0356   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    0.4451   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529   -0.5700   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -0.1896    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077   -0.1755    1.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    1.3850   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.7947    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    0.6727    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277   -1.1118    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -1.5595    1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -1.5659    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -2.5626    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487   -1.7715   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -1.2881   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    0.1677   -2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    1.0194   -1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019    1.8576   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    1.0797    0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128   -0.0309   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -1.0863   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067    1.4179   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727    0.5461    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267   -0.4849   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -1.5922   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9875    0.7988    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771   -0.9819    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710    0.3725    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
M  END
Download

3D SDF for NP0083666 (1,10-Decanediol)


  Mrv1652304292206382D          

 12 11  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O2/c11-9-7-5-3-1-2-4-6-8-10-12/h11-12H,1-10H2

> <INCHI_KEY>
FOTKYAAJKYLFFN-UHFFFAOYSA-N

> <FORMULA>
C10H22O2

> <MOLECULAR_WEIGHT>
174.284

> <EXACT_MASS>
174.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.649404470964065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decane-1,10-diol

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.0360553193333337

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6912294139966564

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
51.6696

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,10-decanediol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0083666 (1,10-Decanediol)

Download
PDB for NP0083666 (1,10-Decanediol)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       6.573   5.335   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0083666 (1,10-Decanediol)
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SMILES for NP0083666 (1,10-Decanediol)
OCCCCCCCCCCO
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INCHI for NP0083666 (1,10-Decanediol)
InChI=1S/C10H22O2/c11-9-7-5-3-1-2-4-6-8-10-12/h11-12H,1-10H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H22O2
Average Mass174.2840 Da
Monoisotopic Mass174.16198 Da
IUPAC Namedecane-1,10-diol
Traditional Name1,10-decanediol
CAS Registry NumberNot Available
SMILES
OCCCCCCCCCCO
InChI Identifier
InChI=1S/C10H22O2/c11-9-7-5-3-1-2-4-6-8-10-12/h11-12H,1-10H2
InChI KeyFOTKYAAJKYLFFN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Taxus chinensisPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentFatty alcohols  
Alternative Parents
Substituents
  • Fatty alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.7ALOGPS
logP2.04ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity51.67 m³·mol⁻¹ChemAxon
Polarizability22.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00052514  
Chemspider ID34095  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound37153  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Schonfeld D, Chalissery D, Wenz F, Specht M, Eberl C, Pretsch T: Actuating Shape Memory Polymer for Thermoresponsive Soft Robotic Gripper and Programmable Materials. Molecules. 2021 Jan 20;26(3). pii: molecules26030522. doi: 10.3390/molecules26030522. [PubMed:33498348  ] 
  2. Ozeren HD, Capezza AJ, Gharbi S, Guivier M, Nilsson F, Olsson RT, Hedenqvist MS: Starch/Alkane Diol Materials: Unexpected Ultraporous Surfaces, Near-Isoporous Cores, and Films Moving on Water. ACS Omega. 2020 Oct 30;5(44):28863-28869. doi: 10.1021/acsomega.0c04521. eCollection 2020 Nov 10. [PubMed:33195939  ] 
  3. Niemela JP, Rohbeck N, Michler J, Utke I: Molecular layer deposited alucone thin films from long-chain organic precursors: from brittle to ductile mechanical characteristics. Dalton Trans. 2020 Aug 11;49(31):10832-10838. doi: 10.1039/d0dt02210a. [PubMed:32700705  ] 
  4. Hu K: Bio-based Aromatic Copolyesters: Influence of Chemical Microstructures on Thermal and Crystalline Properties. Polymers (Basel). 2020 Apr 5;12(4). pii: polym12040829. doi: 10.3390/polym12040829. [PubMed:32260560  ] 
  5. Nierengarten I, Nierengarten JF: Diversity Oriented Preparation of Pillar[5]arene-Containing [2]Rotaxanes by a Stopper Exchange Strategy. ChemistryOpen. 2020 Mar 10;9(4):393-400. doi: 10.1002/open.202000035. eCollection 2020 Apr. [PubMed:32257747  ]