3-[3-(3,5-dimethylcyclohexyl)oxyphenyl]prop-2-enoic acid

C17H22O3 — CID 77054263

IUPAC3-[3-(3,5-dimethylcyclohexyl)oxyphenyl]prop-2-enoic acid
SMILESCC1CC(C)CC(Oc2cccc(C=CC(=O)O)c2)C1
InChIInChI=1S/C17H22O3/c1-12-8-13(2)10-16(9-12)20-15-5-3-4-14(11-15)6-7-17(18)19/h3-7,11-13,16H,8-10H2,1-2H3,(H,18,19)
InChIKeyOLAITKRZZXNUBC-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.99
Rot. Bonds4

About 3-[3-(3,5-dimethylcyclohexyl)oxyphenyl]prop-2-enoic acid

3-[3-(3,5-dimethylcyclohexyl)oxyphenyl]prop-2-enoic acid (PubChem CID 77054263) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylcyclohexyl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(3,5-dimethylcyclohexyl)oxyphenyl]prop-2-enoic acid
PubChem CID77054263
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name3-[3-(3,5-dimethylcyclohexyl)oxyphenyl]prop-2-enoic acid
SMILESCC1CC(C)CC(Oc2cccc(C=CC(=O)O)c2)C1
InChIInChI=1S/C17H22O3/c1-12-8-13(2)10-16(9-12)20-15-5-3-4-14(11-15)6-7-17(18)19/h3-7,11-13,16H,8-10H2,1-2H3,(H,18,19)
InChIKeyOLAITKRZZXNUBC-UHFFFAOYSA-N
XLogP3.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.99
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-(4-methylcyclohexyl)oxyphenyl]prop-2-enoic acid
CID 77052872
3-(3,5-dimethylcyclohexyl)oxybenzaldehyde
CID 64736330
(E)-3-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135195
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386
(E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102881
3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 54322707
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
(E)-3-(3-aminophenyl)-N-(3,5-dimethylcyclohexyl)prop-2-enamide
CID 115344331
3-(3-prop-2-enoxyphenyl)prop-2-enoic acid
CID 74580611
3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid
CID 77013834

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylcyclohexyl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(3,5-dimethylcyclohexyl)oxyphenyl]prop-2-enoic acid (CID 77054263) is 3-[3-(3,5-dimethylcyclohexyl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(3,5-dimethylcyclohexyl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(3,5-dimethylcyclohexyl)oxyphenyl]prop-2-enoic acid is CC1CC(C)CC(Oc2cccc(C=CC(=O)O)c2)C1.
What is the InChIKey of 3-[3-(3,5-dimethylcyclohexyl)oxyphenyl]prop-2-enoic acid?
The InChIKey is OLAITKRZZXNUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-12-8-13(2)10-16(9-12)20-15-5-3-4-14(11-15)6-7-17(18)19/h3-7,11-13,16H,8-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-(3,5-dimethylcyclohexyl)oxyphenyl]prop-2-enoic acid?
3-[3-(3,5-dimethylcyclohexyl)oxyphenyl]prop-2-enoic acid has a molecular weight of 274.36 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylcyclohexyl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 77054263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).