benzyl (Z)-6-(3,4-dimethoxyphenyl)hex-5-enoate

C21H24O4 — CID 146568348

IUPACbenzyl (Z)-6-(3,4-dimethoxyphenyl)hex-5-enoate
SMILESCOc1ccc(/C=C\CCCC(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C21H24O4/c1-23-19-14-13-17(15-20(19)24-2)9-5-4-8-12-21(22)25-16-18-10-6-3-7-11-18/h3,5-7,9-11,13-15H,4,8,12,16H2,1-2H3/b9-5-
InChIKeyCHIXJPJJOGWQGU-UITAMQMPSA-N
MW340.42 g/mol
LogP4.63
Rot. Bonds9

About benzyl (Z)-6-(3,4-dimethoxyphenyl)hex-5-enoate

benzyl (Z)-6-(3,4-dimethoxyphenyl)hex-5-enoate (PubChem CID 146568348) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is benzyl (Z)-6-(3,4-dimethoxyphenyl)hex-5-enoate.

Molecular Properties

Compound Namebenzyl (Z)-6-(3,4-dimethoxyphenyl)hex-5-enoate
PubChem CID146568348
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Namebenzyl (Z)-6-(3,4-dimethoxyphenyl)hex-5-enoate
SMILESCOc1ccc(/C=C\CCCC(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C21H24O4/c1-23-19-14-13-17(15-20(19)24-2)9-5-4-8-12-21(22)25-16-18-10-6-3-7-11-18/h3,5-7,9-11,13-15H,4,8,12,16H2,1-2H3/b9-5-
InChIKeyCHIXJPJJOGWQGU-UITAMQMPSA-N
XLogP4.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl (Z)-hept-5-enoate
CID 163975250
benzyl N-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enyl]carbamate
CID 169472836
S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
CID 169458371
3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enehydrazide
CID 131849552
(E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid
CID 95453750
1-methoxy-4-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-phenylmethoxybenzene
CID 54382192
(E)-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylbut-3-en-2-one
CID 22246671
benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 151994242
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
2-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
benzyl 12-oxotridecanoate
CID 21035822

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-6-(3,4-dimethoxyphenyl)hex-5-enoate?
The IUPAC name of benzyl (Z)-6-(3,4-dimethoxyphenyl)hex-5-enoate (CID 146568348) is benzyl (Z)-6-(3,4-dimethoxyphenyl)hex-5-enoate.
What is the SMILES notation for benzyl (Z)-6-(3,4-dimethoxyphenyl)hex-5-enoate?
The canonical SMILES for benzyl (Z)-6-(3,4-dimethoxyphenyl)hex-5-enoate is COc1ccc(/C=C\CCCC(=O)OCc2ccccc2)cc1OC.
What is the InChIKey of benzyl (Z)-6-(3,4-dimethoxyphenyl)hex-5-enoate?
The InChIKey is CHIXJPJJOGWQGU-UITAMQMPSA-N. The full InChI is InChI=1S/C21H24O4/c1-23-19-14-13-17(15-20(19)24-2)9-5-4-8-12-21(22)25-16-18-10-6-3-7-11-18/h3,5-7,9-11,13-15H,4,8,12,16H2,1-2H3/b9-5-.
What are the key properties of benzyl (Z)-6-(3,4-dimethoxyphenyl)hex-5-enoate?
benzyl (Z)-6-(3,4-dimethoxyphenyl)hex-5-enoate has a molecular weight of 340.42 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-6-(3,4-dimethoxyphenyl)hex-5-enoate is sourced from PubChem (CID 146568348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).