3-[3,5-dimethyl-4-(3-methylcyclohexyl)oxyphenyl]prop-2-enoic acid

C18H24O3 — CID 77023071

IUPAC3-[3,5-dimethyl-4-(3-methylcyclohexyl)oxyphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)cc(C)c1OC1CCCC(C)C1
InChIInChI=1S/C18H24O3/c1-12-5-4-6-16(9-12)21-18-13(2)10-15(11-14(18)3)7-8-17(19)20/h7-8,10-12,16H,4-6,9H2,1-3H3,(H,19,20)
InChIKeyULBVQUPVWVZGGZ-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.36
Rot. Bonds4

About 3-[3,5-dimethyl-4-(3-methylcyclohexyl)oxyphenyl]prop-2-enoic acid

3-[3,5-dimethyl-4-(3-methylcyclohexyl)oxyphenyl]prop-2-enoic acid (PubChem CID 77023071) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-(3-methylcyclohexyl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-(3-methylcyclohexyl)oxyphenyl]prop-2-enoic acid
PubChem CID77023071
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name3-[3,5-dimethyl-4-(3-methylcyclohexyl)oxyphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)cc(C)c1OC1CCCC(C)C1
InChIInChI=1S/C18H24O3/c1-12-5-4-6-16(9-12)21-18-13(2)10-15(11-14(18)3)7-8-17(19)20/h7-8,10-12,16H,4-6,9H2,1-3H3,(H,19,20)
InChIKeyULBVQUPVWVZGGZ-UHFFFAOYSA-N
XLogP4.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3,5-dimethyl-4-(3-methylcyclohexyl)oxyphenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3,5-dimethyl-4-(oxolan-3-yloxy)phenyl]prop-2-enoic acid
CID 76999106
(E)-3-(3,5-dibromo-4-cyclopentyloxyphenyl)prop-2-enoic acid
CID 107739222
3-[4-(2-cyclopropylethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
CID 77073912
2-methyl-4-(3-methylcyclohexyl)oxybenzoic acid
CID 81281730
(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 138464982
(E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
CID 22134792
3-[4-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76996133
3-[3-(4-methylcyclohexyl)oxyphenyl]prop-2-enoic acid
CID 77052872
3-[3-(3,5-dimethylcyclohexyl)oxyphenyl]prop-2-enoic acid
CID 77054263
(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789
3-[3-fluoro-5-[(3-methylcyclohexyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 79697087
3,5-dimethyl-4-(4-methylcyclohexyl)oxybenzoic acid
CID 64749295

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-(3-methylcyclohexyl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3,5-dimethyl-4-(3-methylcyclohexyl)oxyphenyl]prop-2-enoic acid (CID 77023071) is 3-[3,5-dimethyl-4-(3-methylcyclohexyl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-4-(3-methylcyclohexyl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3,5-dimethyl-4-(3-methylcyclohexyl)oxyphenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)cc(C)c1OC1CCCC(C)C1.
What is the InChIKey of 3-[3,5-dimethyl-4-(3-methylcyclohexyl)oxyphenyl]prop-2-enoic acid?
The InChIKey is ULBVQUPVWVZGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-12-5-4-6-16(9-12)21-18-13(2)10-15(11-14(18)3)7-8-17(19)20/h7-8,10-12,16H,4-6,9H2,1-3H3,(H,19,20).
What are the key properties of 3-[3,5-dimethyl-4-(3-methylcyclohexyl)oxyphenyl]prop-2-enoic acid?
3-[3,5-dimethyl-4-(3-methylcyclohexyl)oxyphenyl]prop-2-enoic acid has a molecular weight of 288.39 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-(3-methylcyclohexyl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 77023071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).