(2-ethylcyclohexyl) 2-acetylbenzoate

C17H22O3 — CID 123724053

IUPAC(2-ethylcyclohexyl) 2-acetylbenzoate
SMILESCCC1CCCCC1OC(=O)c1ccccc1C(C)=O
InChIInChI=1S/C17H22O3/c1-3-13-8-4-7-11-16(13)20-17(19)15-10-6-5-9-14(15)12(2)18/h5-6,9-10,13,16H,3-4,7-8,11H2,1-2H3
InChIKeyGXXVRZOPDULNSU-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.01
Rot. Bonds4

About (2-ethylcyclohexyl) 2-acetylbenzoate

(2-ethylcyclohexyl) 2-acetylbenzoate (PubChem CID 123724053) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (2-ethylcyclohexyl) 2-acetylbenzoate.

Molecular Properties

Compound Name(2-ethylcyclohexyl) 2-acetylbenzoate
PubChem CID123724053
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(2-ethylcyclohexyl) 2-acetylbenzoate
SMILESCCC1CCCCC1OC(=O)c1ccccc1C(C)=O
InChIInChI=1S/C17H22O3/c1-3-13-8-4-7-11-16(13)20-17(19)15-10-6-5-9-14(15)12(2)18/h5-6,9-10,13,16H,3-4,7-8,11H2,1-2H3
InChIKeyGXXVRZOPDULNSU-UHFFFAOYSA-N
XLogP4.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-ethylcyclohexyl) 2-amino-3-methylbenzoate
CID 63446967
(2-ethylcyclohexyl) 2-amino-3-bromobenzoate
CID 63539694
(2-ethylcyclohexyl) 4-methylbenzoate
CID 577069
[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] 2-bromobenzoate
CID 7740346
(2-ethylcyclohexyl) 6-bromopyridine-2-carboxylate
CID 103889501
(2-ethylcyclohexyl) 2-phenylsulfanylacetate
CID 533053
(2-ethylcyclohexyl) 3-fluoropyridine-4-carboxylate
CID 113240762
(2-ethylcyclohexyl) 6-fluoropyridine-2-carboxylate
CID 115498887
[(1R,2R)-2-(2-chlorobenzoyl)oxycyclohexyl]methyl-dimethylazanium
CID 7721825
(2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate
CID 61308311
(2-ethylcyclohexyl) 2-amino-5-nitrobenzoate
CID 63540450
1-[4-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanone
CID 82967703

Frequently Asked Questions

What is the IUPAC name of (2-ethylcyclohexyl) 2-acetylbenzoate?
The IUPAC name of (2-ethylcyclohexyl) 2-acetylbenzoate (CID 123724053) is (2-ethylcyclohexyl) 2-acetylbenzoate.
What is the SMILES notation for (2-ethylcyclohexyl) 2-acetylbenzoate?
The canonical SMILES for (2-ethylcyclohexyl) 2-acetylbenzoate is CCC1CCCCC1OC(=O)c1ccccc1C(C)=O.
What is the InChIKey of (2-ethylcyclohexyl) 2-acetylbenzoate?
The InChIKey is GXXVRZOPDULNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-3-13-8-4-7-11-16(13)20-17(19)15-10-6-5-9-14(15)12(2)18/h5-6,9-10,13,16H,3-4,7-8,11H2,1-2H3.
What are the key properties of (2-ethylcyclohexyl) 2-acetylbenzoate?
(2-ethylcyclohexyl) 2-acetylbenzoate has a molecular weight of 274.36 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylcyclohexyl) 2-acetylbenzoate is sourced from PubChem (CID 123724053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).