[4-(1-carbonochloridoylcyclohexyl)phenyl] acetate

C15H17ClO3 — CID 58611873

IUPAC[4-(1-carbonochloridoylcyclohexyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2(C(=O)Cl)CCCCC2)cc1
InChIInChI=1S/C15H17ClO3/c1-11(17)19-13-7-5-12(6-8-13)15(14(16)18)9-3-2-4-10-15/h5-8H,2-4,9-10H2,1H3
InChIKeySGXYTBSSHUHNAH-UHFFFAOYSA-N
MW280.75 g/mol
LogP3.58
Rot. Bonds3

About [4-(1-carbonochloridoylcyclohexyl)phenyl] acetate

[4-(1-carbonochloridoylcyclohexyl)phenyl] acetate (PubChem CID 58611873) has the molecular formula C15H17ClO3 and a molecular weight of 280.75 g/mol. Its IUPAC name is [4-(1-carbonochloridoylcyclohexyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(1-carbonochloridoylcyclohexyl)phenyl] acetate
PubChem CID58611873
Molecular FormulaC15H17ClO3
Molecular Weight280.75 g/mol
Exact Mass280.09
IUPAC Name[4-(1-carbonochloridoylcyclohexyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2(C(=O)Cl)CCCCC2)cc1
InChIInChI=1S/C15H17ClO3/c1-11(17)19-13-7-5-12(6-8-13)15(14(16)18)9-3-2-4-10-15/h5-8H,2-4,9-10H2,1H3
InChIKeySGXYTBSSHUHNAH-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(p-ACETOXYPHENYL)-2-BUTANONE
CID 19137
p-Cresyl octanoate
CID 43046
p-CRESYL PHENYLACETATE
CID 60997
p-Tolyl laurate
CID 61434
3-Tolyl phenylacetate
CID 67146
bisphenol A dimethacrylate
CID 76739
4,4'-(1,2-Diethylethylene)diphenyl dipropionate
CID 107342
Phenol, 4-(1,1-dimethylethyl)-, 1-acetate
CID 76463
Phenol, 4,4'-(1-methylethylidene)bis-, 1,1'-diacetate
CID 82437
4-Acetoxybiphenyl
CID 346066
2-(4-Phenoxyphenyl)propanoic acid
CID 527817
2-(4-Ethoxyphenyl)-2-methylpropanoic acid
CID 11218028

Frequently Asked Questions

What is the IUPAC name of [4-(1-carbonochloridoylcyclohexyl)phenyl] acetate?
The IUPAC name of [4-(1-carbonochloridoylcyclohexyl)phenyl] acetate (CID 58611873) is [4-(1-carbonochloridoylcyclohexyl)phenyl] acetate.
What is the SMILES notation for [4-(1-carbonochloridoylcyclohexyl)phenyl] acetate?
The canonical SMILES for [4-(1-carbonochloridoylcyclohexyl)phenyl] acetate is CC(=O)Oc1ccc(C2(C(=O)Cl)CCCCC2)cc1.
What is the InChIKey of [4-(1-carbonochloridoylcyclohexyl)phenyl] acetate?
The InChIKey is SGXYTBSSHUHNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO3/c1-11(17)19-13-7-5-12(6-8-13)15(14(16)18)9-3-2-4-10-15/h5-8H,2-4,9-10H2,1H3.
What are the key properties of [4-(1-carbonochloridoylcyclohexyl)phenyl] acetate?
[4-(1-carbonochloridoylcyclohexyl)phenyl] acetate has a molecular weight of 280.75 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-carbonochloridoylcyclohexyl)phenyl] acetate is sourced from PubChem (CID 58611873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).