(2-ethyl-6-oxocyclohexen-1-yl) benzoate

C15H16O3 — CID 86026938

IUPAC(2-ethyl-6-oxocyclohexen-1-yl) benzoate
SMILESCCC1=C(OC(=O)c2ccccc2)C(=O)CCC1
InChIInChI=1S/C15H16O3/c1-2-11-9-6-10-13(16)14(11)18-15(17)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyYPJVDCBENNXQAJ-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.26
Rot. Bonds3

About (2-ethyl-6-oxocyclohexen-1-yl) benzoate

(2-ethyl-6-oxocyclohexen-1-yl) benzoate (PubChem CID 86026938) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2-ethyl-6-oxocyclohexen-1-yl) benzoate.

Molecular Properties

Compound Name(2-ethyl-6-oxocyclohexen-1-yl) benzoate
PubChem CID86026938
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(2-ethyl-6-oxocyclohexen-1-yl) benzoate
SMILESCCC1=C(OC(=O)c2ccccc2)C(=O)CCC1
InChIInChI=1S/C15H16O3/c1-2-11-9-6-10-13(16)14(11)18-15(17)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyYPJVDCBENNXQAJ-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-ethyl-5-oxocyclopenten-1-yl) 4-methylsulfanylbenzoate
CID 169489342
(6-methoxy-2,3-dihydro-1H-inden-5-yl)-phenylmethanone
CID 163828161
cycloocten-1-yl benzoate
CID 85420159
benzenecarboperoxoic acid;propane
CID 87106834
ethylsulfanyl benzoate
CID 118035697
ethylphosphanyl benzoate
CID 70434522
[4,4-dimethyl-2-(methylamino)-6-oxocyclohexen-1-yl] benzoate
CID 11011163
CID 158970570
CID 158970570
(2-benzoyl-4,5-dimethoxyphenyl) benzoate
CID 141249986
(5-benzoyloxy-4-ethyl-2-methylphenyl) benzoate
CID 58788729
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
2-benzoyl-3-phenylcyclohex-2-en-1-one
CID 102055351

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-6-oxocyclohexen-1-yl) benzoate?
The IUPAC name of (2-ethyl-6-oxocyclohexen-1-yl) benzoate (CID 86026938) is (2-ethyl-6-oxocyclohexen-1-yl) benzoate.
What is the SMILES notation for (2-ethyl-6-oxocyclohexen-1-yl) benzoate?
The canonical SMILES for (2-ethyl-6-oxocyclohexen-1-yl) benzoate is CCC1=C(OC(=O)c2ccccc2)C(=O)CCC1.
What is the InChIKey of (2-ethyl-6-oxocyclohexen-1-yl) benzoate?
The InChIKey is YPJVDCBENNXQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-2-11-9-6-10-13(16)14(11)18-15(17)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-10H2,1H3.
What are the key properties of (2-ethyl-6-oxocyclohexen-1-yl) benzoate?
(2-ethyl-6-oxocyclohexen-1-yl) benzoate has a molecular weight of 244.29 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-6-oxocyclohexen-1-yl) benzoate is sourced from PubChem (CID 86026938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).