(4-oxocycloheptyl) benzoate

C14H16O3 — CID 24971560

IUPAC(4-oxocycloheptyl) benzoate
SMILESO=C1CCCC(OC(=O)c2ccccc2)CC1
InChIInChI=1S/C14H16O3/c15-12-7-4-8-13(10-9-12)17-14(16)11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2
InChIKeyVCCDDMGRURJSPS-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.75
Rot. Bonds2

About (4-oxocycloheptyl) benzoate

(4-oxocycloheptyl) benzoate (PubChem CID 24971560) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (4-oxocycloheptyl) benzoate.

Molecular Properties

Compound Name(4-oxocycloheptyl) benzoate
PubChem CID24971560
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(4-oxocycloheptyl) benzoate
SMILESO=C1CCCC(OC(=O)c2ccccc2)CC1
InChIInChI=1S/C14H16O3/c15-12-7-4-8-13(10-9-12)17-14(16)11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2
InChIKeyVCCDDMGRURJSPS-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-cyclohexylcyclohexyl) benzoate
CID 20686453
(4-methoxycyclohexyl) benzoate
CID 101493670
[4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate
CID 20724189
(1-cyclobutylpiperidin-4-yl) benzoate
CID 174573868
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
(4S)-4-phenylmethoxycycloheptan-1-one
CID 124560825
(4-oxocyclohexyl) 2-phenylacetate
CID 175483439
(5-oxooxolan-3-yl) benzoate
CID 85106877
(4-oxocyclohexyl) N-phenylcarbamate
CID 5238930
(4-oxocyclohexyl) 2-ethylbenzoate
CID 174637503
[4,5-bis(methoxymethoxy)-6-oxocyclodecyl] benzoate
CID 22319894
cyclopentyl 4-fluorobenzoate
CID 579482

Frequently Asked Questions

What is the IUPAC name of (4-oxocycloheptyl) benzoate?
The IUPAC name of (4-oxocycloheptyl) benzoate (CID 24971560) is (4-oxocycloheptyl) benzoate.
What is the SMILES notation for (4-oxocycloheptyl) benzoate?
The canonical SMILES for (4-oxocycloheptyl) benzoate is O=C1CCCC(OC(=O)c2ccccc2)CC1.
What is the InChIKey of (4-oxocycloheptyl) benzoate?
The InChIKey is VCCDDMGRURJSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c15-12-7-4-8-13(10-9-12)17-14(16)11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2.
What are the key properties of (4-oxocycloheptyl) benzoate?
(4-oxocycloheptyl) benzoate has a molecular weight of 232.28 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxocycloheptyl) benzoate is sourced from PubChem (CID 24971560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).