1-phenylmethoxycyclohex-2-ene-1-carboxylic acid

C14H16O3 — CID 150519089

IUPAC1-phenylmethoxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)C1(OCc2ccccc2)C=CCCC1
InChIInChI=1S/C14H16O3/c15-13(16)14(9-5-2-6-10-14)17-11-12-7-3-1-4-8-12/h1,3-5,7-9H,2,6,10-11H2,(H,15,16)
InChIKeyIBLGIPOOSCXNPE-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.77
Rot. Bonds4

About 1-phenylmethoxycyclohex-2-ene-1-carboxylic acid

1-phenylmethoxycyclohex-2-ene-1-carboxylic acid (PubChem CID 150519089) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-phenylmethoxycyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-phenylmethoxycyclohex-2-ene-1-carboxylic acid
PubChem CID150519089
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name1-phenylmethoxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)C1(OCc2ccccc2)C=CCCC1
InChIInChI=1S/C14H16O3/c15-13(16)14(9-5-2-6-10-14)17-11-12-7-3-1-4-8-12/h1,3-5,7-9H,2,6,10-11H2,(H,15,16)
InChIKeyIBLGIPOOSCXNPE-UHFFFAOYSA-N
XLogP2.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenylmethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 22679065
(1-phenylmethoxycyclopentyl)methanamine
CID 62107893
(2R)-2-methyl-2-[(1S)-1-methylcyclohex-2-en-1-yl]-3-phenylpropanoic acid
CID 135040355
2-phenylmethoxy-1H-pyridine-2-carboxylic acid
CID 19960310
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
[(2R,3S)-2-methyl-3-[(1S)-1-methylcyclohex-2-en-1-yl]butoxy]methylbenzene
CID 10635939
1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate
CID 102602708
1-[amino(phenylmethoxy)methyl]cyclopentane-1-carboxylic acid
CID 69222417
1-[(phenylmethoxyamino)methyl]cyclopentane-1-carboxylic acid
CID 71416986
2-(2-phenylmethoxycyclopentyl)acetic acid
CID 115040131
benzyl 1-formylcyclohexane-1-carboxylate
CID 18623884
2-(1-phenylmethoxycyclohexyl)acetaldehyde
CID 115039002

Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxycyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 1-phenylmethoxycyclohex-2-ene-1-carboxylic acid (CID 150519089) is 1-phenylmethoxycyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 1-phenylmethoxycyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 1-phenylmethoxycyclohex-2-ene-1-carboxylic acid is O=C(O)C1(OCc2ccccc2)C=CCCC1.
What is the InChIKey of 1-phenylmethoxycyclohex-2-ene-1-carboxylic acid?
The InChIKey is IBLGIPOOSCXNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c15-13(16)14(9-5-2-6-10-14)17-11-12-7-3-1-4-8-12/h1,3-5,7-9H,2,6,10-11H2,(H,15,16).
What are the key properties of 1-phenylmethoxycyclohex-2-ene-1-carboxylic acid?
1-phenylmethoxycyclohex-2-ene-1-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxycyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 150519089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).