[4-(2-oxocyclohexyl)oxyphenyl] acetate

C14H16O4 — CID 134216242

IUPAC[4-(2-oxocyclohexyl)oxyphenyl] acetate
SMILESCC(=O)Oc1ccc(OC2CCCCC2=O)cc1
InChIInChI=1S/C14H16O4/c1-10(15)17-11-6-8-12(9-7-11)18-14-5-3-2-4-13(14)16/h6-9,14H,2-5H2,1H3
InChIKeyHGWFSPAJILHDNT-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.50
Rot. Bonds3

About [4-(2-oxocyclohexyl)oxyphenyl] acetate

[4-(2-oxocyclohexyl)oxyphenyl] acetate (PubChem CID 134216242) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is [4-(2-oxocyclohexyl)oxyphenyl] acetate.

Molecular Properties

Compound Name[4-(2-oxocyclohexyl)oxyphenyl] acetate
PubChem CID134216242
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name[4-(2-oxocyclohexyl)oxyphenyl] acetate
SMILESCC(=O)Oc1ccc(OC2CCCCC2=O)cc1
InChIInChI=1S/C14H16O4/c1-10(15)17-11-6-8-12(9-7-11)18-14-5-3-2-4-13(14)16/h6-9,14H,2-5H2,1H3
InChIKeyHGWFSPAJILHDNT-UHFFFAOYSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-oxocyclohexyl)oxyphenyl] acetate?
The IUPAC name of [4-(2-oxocyclohexyl)oxyphenyl] acetate (CID 134216242) is [4-(2-oxocyclohexyl)oxyphenyl] acetate.
What is the SMILES notation for [4-(2-oxocyclohexyl)oxyphenyl] acetate?
The canonical SMILES for [4-(2-oxocyclohexyl)oxyphenyl] acetate is CC(=O)Oc1ccc(OC2CCCCC2=O)cc1.
What is the InChIKey of [4-(2-oxocyclohexyl)oxyphenyl] acetate?
The InChIKey is HGWFSPAJILHDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-10(15)17-11-6-8-12(9-7-11)18-14-5-3-2-4-13(14)16/h6-9,14H,2-5H2,1H3.
What are the key properties of [4-(2-oxocyclohexyl)oxyphenyl] acetate?
[4-(2-oxocyclohexyl)oxyphenyl] acetate has a molecular weight of 248.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxocyclohexyl)oxyphenyl] acetate is sourced from PubChem (CID 134216242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).