(4-oxocyclohexyl) 2-ethylbenzoate

C15H18O3 — CID 174637503

IUPAC(4-oxocyclohexyl) 2-ethylbenzoate
SMILESCCc1ccccc1C(=O)OC1CCC(=O)CC1
InChIInChI=1S/C15H18O3/c1-2-11-5-3-4-6-14(11)15(17)18-13-9-7-12(16)8-10-13/h3-6,13H,2,7-10H2,1H3
InChIKeyPKOHDVRZWRSYFY-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.92
Rot. Bonds3

About (4-oxocyclohexyl) 2-ethylbenzoate

(4-oxocyclohexyl) 2-ethylbenzoate (PubChem CID 174637503) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (4-oxocyclohexyl) 2-ethylbenzoate.

Molecular Properties

Compound Name(4-oxocyclohexyl) 2-ethylbenzoate
PubChem CID174637503
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(4-oxocyclohexyl) 2-ethylbenzoate
SMILESCCc1ccccc1C(=O)OC1CCC(=O)CC1
InChIInChI=1S/C15H18O3/c1-2-11-5-3-4-6-14(11)15(17)18-13-9-7-12(16)8-10-13/h3-6,13H,2,7-10H2,1H3
InChIKeyPKOHDVRZWRSYFY-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
cyclopropyl 2-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 123444517
(4-oxocyclohexyl) 2-phenylacetate
CID 175483439
1,2,3,4-tetrahydronaphthalen-2-yl 2-(methoxymethyl)benzoate
CID 86890632
(4-oxocycloheptyl) benzoate
CID 24971560
CID 161393791
CID 161393791
dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913
[4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate
CID 89252836
2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate
CID 174739456
2-ethylbenzoic acid;tungsten
CID 23518478
(5,6-dihydroxy-4-oxocyclodecyl) 2-(methoxymethoxy)benzoate
CID 91065711
(4-oxocyclohexyl) 1-phenyl-5-(2-phenylethyl)pyrazole-4-carboxylate
CID 10960070

Frequently Asked Questions

What is the IUPAC name of (4-oxocyclohexyl) 2-ethylbenzoate?
The IUPAC name of (4-oxocyclohexyl) 2-ethylbenzoate (CID 174637503) is (4-oxocyclohexyl) 2-ethylbenzoate.
What is the SMILES notation for (4-oxocyclohexyl) 2-ethylbenzoate?
The canonical SMILES for (4-oxocyclohexyl) 2-ethylbenzoate is CCc1ccccc1C(=O)OC1CCC(=O)CC1.
What is the InChIKey of (4-oxocyclohexyl) 2-ethylbenzoate?
The InChIKey is PKOHDVRZWRSYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-2-11-5-3-4-6-14(11)15(17)18-13-9-7-12(16)8-10-13/h3-6,13H,2,7-10H2,1H3.
What are the key properties of (4-oxocyclohexyl) 2-ethylbenzoate?
(4-oxocyclohexyl) 2-ethylbenzoate has a molecular weight of 246.31 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxocyclohexyl) 2-ethylbenzoate is sourced from PubChem (CID 174637503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).