(4S,5R)-4-benzoyl-5-ethylcyclopent-2-en-1-one

C14H14O2 — CID 11053016

IUPAC(4S,5R)-4-benzoyl-5-ethylcyclopent-2-en-1-one
SMILESCC[C@H]1C(=O)C=C[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C14H14O2/c1-2-11-12(8-9-13(11)15)14(16)10-6-4-3-5-7-10/h3-9,11-12H,2H2,1H3/t11-,12+/m1/s1
InChIKeyPKAPSBNXITVOFH-NEPJUHHUSA-N
MW214.26 g/mol
LogP2.65
Rot. Bonds3

About (4S,5R)-4-benzoyl-5-ethylcyclopent-2-en-1-one

(4S,5R)-4-benzoyl-5-ethylcyclopent-2-en-1-one (PubChem CID 11053016) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is (4S,5R)-4-benzoyl-5-ethylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4-benzoyl-5-ethylcyclopent-2-en-1-one
PubChem CID11053016
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name(4S,5R)-4-benzoyl-5-ethylcyclopent-2-en-1-one
SMILESCC[C@H]1C(=O)C=C[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C14H14O2/c1-2-11-12(8-9-13(11)15)14(16)10-6-4-3-5-7-10/h3-9,11-12H,2H2,1H3/t11-,12+/m1/s1
InChIKeyPKAPSBNXITVOFH-NEPJUHHUSA-N
XLogP2.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[5-ethyl-6-hydroxy-4-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 71047605
[(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone
CID 10866861
(3R,4S)-3-benzoyl-1-benzyl-4-ethylpyrrolidine-2,5-dione
CID 102325570
(4-ethylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 163691042
2-benzoyl-4-ethoxy-5-methylcyclopent-4-ene-1,3-dione
CID 10777582
[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98136767
[(2S,6S)-6-methyl-5-oxo-2H-pyran-2-yl] benzoate
CID 24814897
1-benzoyl-3-ethylpiperidin-4-one
CID 114508143
1-phenyl(111C)propan-1-one
CID 11159350
diethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate
CID 15498417
[(1R,3R)-2,2-dichloro-3-methylcyclopropyl]-phenylmethanone
CID 7019393
diphenylmethanone;propanal
CID 159329764

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-benzoyl-5-ethylcyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-4-benzoyl-5-ethylcyclopent-2-en-1-one (CID 11053016) is (4S,5R)-4-benzoyl-5-ethylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-4-benzoyl-5-ethylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-4-benzoyl-5-ethylcyclopent-2-en-1-one is CC[C@H]1C(=O)C=C[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of (4S,5R)-4-benzoyl-5-ethylcyclopent-2-en-1-one?
The InChIKey is PKAPSBNXITVOFH-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H14O2/c1-2-11-12(8-9-13(11)15)14(16)10-6-4-3-5-7-10/h3-9,11-12H,2H2,1H3/t11-,12+/m1/s1.
What are the key properties of (4S,5R)-4-benzoyl-5-ethylcyclopent-2-en-1-one?
(4S,5R)-4-benzoyl-5-ethylcyclopent-2-en-1-one has a molecular weight of 214.26 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-benzoyl-5-ethylcyclopent-2-en-1-one is sourced from PubChem (CID 11053016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).