(3-acetylphenyl) cyclohexanecarboxylate

C15H18O3 — CID 86975498

IUPAC(3-acetylphenyl) cyclohexanecarboxylate
SMILESCC(=O)c1cccc(OC(=O)C2CCCCC2)c1
InChIInChI=1S/C15H18O3/c1-11(16)13-8-5-9-14(10-13)18-15(17)12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7H2,1H3
InChIKeyDSJBBNAHZGRFKX-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.37
Rot. Bonds3

About (3-acetylphenyl) cyclohexanecarboxylate

(3-acetylphenyl) cyclohexanecarboxylate (PubChem CID 86975498) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3-acetylphenyl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(3-acetylphenyl) cyclohexanecarboxylate
PubChem CID86975498
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3-acetylphenyl) cyclohexanecarboxylate
SMILESCC(=O)c1cccc(OC(=O)C2CCCCC2)c1
InChIInChI=1S/C15H18O3/c1-11(16)13-8-5-9-14(10-13)18-15(17)12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7H2,1H3
InChIKeyDSJBBNAHZGRFKX-UHFFFAOYSA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(cyclohexanecarbonyl)phenyl] acetate
CID 146010619
2-(3-acetylphenoxy)-1-cyclohexylethanone
CID 115582273
1-(3-cyclohexyloxyphenyl)ethanone
CID 43208744
(3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate
CID 91698143
(4-acetylphenyl) cyclobutanecarboxylate
CID 10536787
hydron;phenyl cycloheptanecarboxylate
CID 174768034
[3-(3-hydroxypentan-3-yl)phenyl] cyclohexanecarboxylate
CID 176725511
cycloheptyl-(3-methoxyphenyl)methanone
CID 65399617
[3-[(2-bromoacetyl)amino]phenyl] cyclohexanecarboxylate
CID 12764112
(3-acetylphenyl) carbonochloridate
CID 13097700
(3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 18287959
[4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate
CID 849296

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) cyclohexanecarboxylate?
The IUPAC name of (3-acetylphenyl) cyclohexanecarboxylate (CID 86975498) is (3-acetylphenyl) cyclohexanecarboxylate.
What is the SMILES notation for (3-acetylphenyl) cyclohexanecarboxylate?
The canonical SMILES for (3-acetylphenyl) cyclohexanecarboxylate is CC(=O)c1cccc(OC(=O)C2CCCCC2)c1.
What is the InChIKey of (3-acetylphenyl) cyclohexanecarboxylate?
The InChIKey is DSJBBNAHZGRFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-11(16)13-8-5-9-14(10-13)18-15(17)12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7H2,1H3.
What are the key properties of (3-acetylphenyl) cyclohexanecarboxylate?
(3-acetylphenyl) cyclohexanecarboxylate has a molecular weight of 246.31 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) cyclohexanecarboxylate is sourced from PubChem (CID 86975498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).