[3-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]phenyl]methyl propanoate

C24H28O2 — CID 175721058

IUPAC[3-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]phenyl]methyl propanoate
SMILESCCC(=O)OCc1cccc(-c2ccc(C3=CCC(C)(C)CC3)cc2)c1
InChIInChI=1S/C24H28O2/c1-4-23(25)26-17-18-6-5-7-22(16-18)20-10-8-19(9-11-20)21-12-14-24(2,3)15-13-21/h5-12,16H,4,13-15,17H2,1-3H3
InChIKeyWVXCMGNLHGEEGE-UHFFFAOYSA-N
MW348.49 g/mol
LogP6.40
Rot. Bonds5

About [3-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]phenyl]methyl propanoate

[3-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]phenyl]methyl propanoate (PubChem CID 175721058) has the molecular formula C24H28O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is [3-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]phenyl]methyl propanoate.

Molecular Properties

Compound Name[3-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]phenyl]methyl propanoate
PubChem CID175721058
Molecular FormulaC24H28O2
Molecular Weight348.49 g/mol
Exact Mass348.21
IUPAC Name[3-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]phenyl]methyl propanoate
SMILESCCC(=O)OCc1cccc(-c2ccc(C3=CCC(C)(C)CC3)cc2)c1
InChIInChI=1S/C24H28O2/c1-4-23(25)26-17-18-6-5-7-22(16-18)20-10-8-19(9-11-20)21-12-14-24(2,3)15-13-21/h5-12,16H,4,13-15,17H2,1-3H3
InChIKeyWVXCMGNLHGEEGE-UHFFFAOYSA-N
XLogP6.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-phenylphenyl)methyl propanoate
CID 67574989
2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethanone
CID 151243314
(3-formylphenyl)methyl propanoate
CID 121217637
4-oxo-4-[(3-phenylphenyl)methoxy]butanoic acid
CID 123340763
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate
CID 68972161
benzyl propanoate;hydrochloride
CID 140986165
2-chlorobicyclo[2.1.0]pentane;(3-nitrophenyl)methyl propanoate
CID 174412621
[4-[3-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 139921070
(3-phenylphenyl)methyl 6-phenyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 134119620
[3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate
CID 139955286
[3-[3-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate
CID 139955091
[4-(aminomethyl)phenyl]methyl propanoate
CID 166101936

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]phenyl]methyl propanoate?
The IUPAC name of [3-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]phenyl]methyl propanoate (CID 175721058) is [3-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]phenyl]methyl propanoate.
What is the SMILES notation for [3-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]phenyl]methyl propanoate?
The canonical SMILES for [3-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]phenyl]methyl propanoate is CCC(=O)OCc1cccc(-c2ccc(C3=CCC(C)(C)CC3)cc2)c1.
What is the InChIKey of [3-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]phenyl]methyl propanoate?
The InChIKey is WVXCMGNLHGEEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O2/c1-4-23(25)26-17-18-6-5-7-22(16-18)20-10-8-19(9-11-20)21-12-14-24(2,3)15-13-21/h5-12,16H,4,13-15,17H2,1-3H3.
What are the key properties of [3-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]phenyl]methyl propanoate?
[3-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]phenyl]methyl propanoate has a molecular weight of 348.49 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]phenyl]methyl propanoate is sourced from PubChem (CID 175721058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).