NP-MRD: Showing NP-Card for [2-(Dimethoxymethyl)-1-heptenyl]benzene (NP0338293)

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Record Information

Version

2.0

Created at

2024-09-11 14:46:28 UTC

Updated at

2024-09-11 14:46:28 UTC

NP-MRD ID

NP0338293

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[2-(Dimethoxymethyl)-1-heptenyl]benzene

Description

[2-(Dimethoxymethyl)-1-heptenyl]benzene, also known as alpha-amylcinnamaldehyde dimethyl acetal or 1,1-dimethoxy-2-amyl-3-phenyl-2-propene, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. [2-(Dimethoxymethyl)-1-heptenyl]benzene is an extremely weak basic (essentially neutral) compound (based on its pKa). [2-(Dimethoxymethyl)-1-heptenyl]benzene is a bland, green, and jasmin tasting compound. Outside of the human body,.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061308572D          

 18 18  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18  3  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338293

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C(=C\C1=CC=CC=C1)C(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O2/c1-4-5-7-12-15(16(17-2)18-3)13-14-10-8-6-9-11-14/h6,8-11,13,16H,4-5,7,12H2,1-3H3/b15-13-

> <INCHI_KEY>
QCHZKUPVENJLAW-SQFISAMPSA-N

> <FORMULA>
C16H24O2

> <MOLECULAR_WEIGHT>
248.3606

> <EXACT_MASS>
248.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.1776922771098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1Z)-2-(dimethoxymethyl)hept-1-en-1-yl]benzene

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.759476719333332

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0204155956365435

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
76.41080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1Z)-2-(dimethoxymethyl)hept-1-en-1-yl]benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.003   5.390   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      14.671   5.390   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4    1    5                                                       
CONECT    5    4    7                                                       
CONECT    6    8    9                                                       
CONECT    7    5   12                                                       
CONECT    8    6   10                                                       
CONECT    9    6   11                                                       
CONECT   10    8   14                                                       
CONECT   11    9   14                                                       
CONECT   12    7   15                                                       
CONECT   13   14   15                                                       
CONECT   14   10   11   13                                                  
CONECT   15   12   13   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17    2   16                                                       
CONECT   18    3   16                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

View in JSmol

Synonyms

Value	Source
(2-(Dimethoxymethyl)-1-hepten-1-yl)-benzene	HMDB
(2-(Dimethoxymethyl)-1-heptenyl)-benzene	HMDB
(2-(Dimethoxymethyl)-1-heptenyl)benzene	HMDB
1,1-Dimethoxy-2-amyl-3-phenyl-2-propene	HMDB
1,1-Dimethoxy-2-benzylideneheptane	HMDB
2-(Dimethoxymethyl)-1-phenyl-1-heptene	HMDB
alpha-Amyl-beta-phenylacrolein dimethyl acetal	HMDB
alpha-Amylcinnamaldehyde dimethyl acetal	HMDB
alpha-Amylcinnamic aldehyde dimethyl acetal	HMDB
alpha-N-Amylcinnamal dimethylacetal	HMDB
alpha-Pentylcinnamaldehyde dimethyl acetal	HMDB
Amylcinnamaldehyde dimethyl acetal	HMDB
Cinnamaldehyde, alpha-pentyl-, dimethyl acetal	HMDB
FEMA 2062	HMDB
[2-(Dimethoxymethyl)-1-heptenyl]benzene, 9ci	HMDB

Chemical Formula

C₁₆H₂₄O₂

Average Mass

248.3606 Da

Monoisotopic Mass

248.17763 Da

IUPAC Name

[(1Z)-2-(dimethoxymethyl)hept-1-en-1-yl]benzene

Traditional Name

[(1Z)-2-(dimethoxymethyl)hept-1-en-1-yl]benzene

CAS Registry Number

Not Available

SMILES

CCCCC\C(=C\C1=CC=CC=C1)C(OC)OC

InChI Identifier

InChI=1S/C16H24O2/c1-4-5-7-12-15(16(17-2)18-3)13-14-10-8-6-9-11-14/h6,8-11,13,16H,4-5,7,12H2,1-3H3/b15-13-

InChI Key

QCHZKUPVENJLAW-SQFISAMPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.29	ALOGPS
logP	4.76	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	76.41 m³·mol⁻¹	ChemAxon
Polarizability	30.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0036221

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015079

KNApSAcK ID

Not Available

Chemspider ID

18695230

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6378927

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for [2-(Dimethoxymethyl)-1-heptenyl]benzene (NP0338293)

MOL for NP0338293 ([2-(Dimethoxymethyl)-1-heptenyl]benzene)

3D MOL for NP0338293 ([2-(Dimethoxymethyl)-1-heptenyl]benzene)

3D SDF for NP0338293 ([2-(Dimethoxymethyl)-1-heptenyl]benzene)

3D-SDF for NP0338293 ([2-(Dimethoxymethyl)-1-heptenyl]benzene)

PDB for NP0338293 ([2-(Dimethoxymethyl)-1-heptenyl]benzene)

3D PDB for NP0338293 ([2-(Dimethoxymethyl)-1-heptenyl]benzene)

SMILES for NP0338293 ([2-(Dimethoxymethyl)-1-heptenyl]benzene)

INCHI for NP0338293 ([2-(Dimethoxymethyl)-1-heptenyl]benzene)

Structure for NP0338293 ([2-(Dimethoxymethyl)-1-heptenyl]benzene)

3D Structure for NP0338293 ([2-(Dimethoxymethyl)-1-heptenyl]benzene)