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

C16H20O3 — CID 77052872

IUPAC3-[3-(4-methylcyclohexyl)oxyphenyl]prop-2-enoic acid
SMILESCC1CCC(Oc2cccc(C=CC(=O)O)c2)CC1
InChIInChI=1S/C16H20O3/c1-12-5-8-14(9-6-12)19-15-4-2-3-13(11-15)7-10-16(17)18/h2-4,7,10-12,14H,5-6,8-9H2,1H3,(H,17,18)
InChIKeyDNDBZFKEPSAICL-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.74
Rot. Bonds4

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

3-[3-(4-methylcyclohexyl)oxyphenyl]prop-2-enoic acid (PubChem CID 77052872) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-[3-(4-methylcyclohexyl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(4-methylcyclohexyl)oxyphenyl]prop-2-enoic acid
PubChem CID77052872
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name3-[3-(4-methylcyclohexyl)oxyphenyl]prop-2-enoic acid
SMILESCC1CCC(Oc2cccc(C=CC(=O)O)c2)CC1
InChIInChI=1S/C16H20O3/c1-12-5-8-14(9-6-12)19-15-4-2-3-13(11-15)7-10-16(17)18/h2-4,7,10-12,14H,5-6,8-9H2,1H3,(H,17,18)
InChIKeyDNDBZFKEPSAICL-UHFFFAOYSA-N
XLogP3.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3,5-dimethylcyclohexyl)oxyphenyl]prop-2-enoic acid
CID 77054263
(E)-3-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135195
(E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102881
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386
(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 109375428
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 54322707
3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid
CID 77013821
1-fluoro-3-(4-methylcyclohexyl)oxybenzene
CID 64764366

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylcyclohexyl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(4-methylcyclohexyl)oxyphenyl]prop-2-enoic acid (CID 77052872) is 3-[3-(4-methylcyclohexyl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(4-methylcyclohexyl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(4-methylcyclohexyl)oxyphenyl]prop-2-enoic acid is CC1CCC(Oc2cccc(C=CC(=O)O)c2)CC1.
What is the InChIKey of 3-[3-(4-methylcyclohexyl)oxyphenyl]prop-2-enoic acid?
The InChIKey is DNDBZFKEPSAICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-12-5-8-14(9-6-12)19-15-4-2-3-13(11-15)7-10-16(17)18/h2-4,7,10-12,14H,5-6,8-9H2,1H3,(H,17,18).
What are the key properties of 3-[3-(4-methylcyclohexyl)oxyphenyl]prop-2-enoic acid?
3-[3-(4-methylcyclohexyl)oxyphenyl]prop-2-enoic acid has a molecular weight of 260.33 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylcyclohexyl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 77052872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).