3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid

C17H22O4 — CID 76908216

IUPAC3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1COC1CCCCC1
InChIInChI=1S/C17H22O4/c1-20-16-9-7-13(8-10-17(18)19)11-14(16)12-21-15-5-3-2-4-6-15/h7-11,15H,2-6,12H2,1H3,(H,18,19)
InChIKeyVPCOFAGWGOXHQG-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.64
Rot. Bonds6

About 3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid

3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 76908216) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid
PubChem CID76908216
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1COC1CCCCC1
InChIInChI=1S/C17H22O4/c1-20-16-9-7-13(8-10-17(18)19)11-14(16)12-21-15-5-3-2-4-6-15/h7-11,15H,2-6,12H2,1H3,(H,18,19)
InChIKeyVPCOFAGWGOXHQG-UHFFFAOYSA-N
XLogP3.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]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

(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789
(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 138464982
3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid
CID 76908802
(E)-3-[4-methoxy-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 51673713
3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid
CID 76908991
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 4195981
[3-(cycloheptyloxymethyl)-4-methoxyphenyl]methanol
CID 62018226
3-[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 77102521
(E)-3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 6033497
3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 4194844
(E)-3-[4-[2-[cyclohexyl(methyl)amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 39102697
(E)-3-[3-[(3-ethylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 6033776

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid (CID 76908216) is 3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)cc1COC1CCCCC1.
What is the InChIKey of 3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is VPCOFAGWGOXHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-20-16-9-7-13(8-10-17(18)19)11-14(16)12-21-15-5-3-2-4-6-15/h7-11,15H,2-6,12H2,1H3,(H,18,19).
What are the key properties of 3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid?
3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 76908216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).