1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid

C15H18O4 — CID 69040282

IUPAC1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C15H18O4/c16-13(17)15(9-5-2-6-10-15)14(18)19-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,16,17)
InChIKeySTAKDODNZFELAF-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.76
Rot. Bonds4

About 1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid

1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 69040282) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
PubChem CID69040282
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C15H18O4/c16-13(17)15(9-5-2-6-10-15)14(18)19-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,16,17)
InChIKeySTAKDODNZFELAF-UHFFFAOYSA-N
XLogP2.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-phenylmethoxycarbonylcyclohexane-1-carboxylic 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

1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate
CID 102602708
benzyl 1-formylcyclohexane-1-carboxylate
CID 18623884
3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate
CID 22078511
benzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate
CID 10706467
benzyl N-[(1-aminocycloheptyl)methyl]carbamate
CID 66523425
(2S)-8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 54432010
8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 18939254
1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid
CID 170988150
2-[(1-phenylmethoxycarbonylcyclopentyl)amino]acetic acid
CID 70338287
benzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate
CID 146950043
[4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate
CID 46574800
benzyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2381331

Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid (CID 69040282) is 1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid is O=C(O)C1(C(=O)OCc2ccccc2)CCCCC1.
What is the InChIKey of 1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is STAKDODNZFELAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c16-13(17)15(9-5-2-6-10-15)14(18)19-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,16,17).
What are the key properties of 1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid?
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 262.30 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 69040282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).