4-(1-phenylethyl)cyclopentane-1,3-dione

C13H14O2 — CID 58697779

IUPAC4-(1-phenylethyl)cyclopentane-1,3-dione
SMILESCC(c1ccccc1)C1CC(=O)CC1=O
InChIInChI=1S/C13H14O2/c1-9(10-5-3-2-4-6-10)12-7-11(14)8-13(12)15/h2-6,9,12H,7-8H2,1H3
InChIKeyTUYKJMBTEKJSBM-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.34
Rot. Bonds2

About 4-(1-phenylethyl)cyclopentane-1,3-dione

4-(1-phenylethyl)cyclopentane-1,3-dione (PubChem CID 58697779) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 4-(1-phenylethyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-(1-phenylethyl)cyclopentane-1,3-dione
PubChem CID58697779
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name4-(1-phenylethyl)cyclopentane-1,3-dione
SMILESCC(c1ccccc1)C1CC(=O)CC1=O
InChIInChI=1S/C13H14O2/c1-9(10-5-3-2-4-6-10)12-7-11(14)8-13(12)15/h2-6,9,12H,7-8H2,1H3
InChIKeyTUYKJMBTEKJSBM-UHFFFAOYSA-N
XLogP2.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-methylphenyl)ethyl]cyclopentane-1,3-dione
CID 58843834
(2R)-2-[(1S)-1-phenylethyl]cyclohexan-1-one
CID 134922507
(3R)-1-methyl-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione
CID 98079235
trans-(3R,5R)-3,5-dimethyl-2-(1-phenylethyl)cyclohexan-1-one
CID 14468495
3-benzhydryl-2-methylcyclobutan-1-one
CID 13283418
(3S)-1-(4-fluorophenyl)-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 671190
cis-(4S,5R)-4-methyl-5-phenylcyclohexane-1,3-dione
CID 59919081
(3S)-1-(4,6-dimethylpyrimidin-2-yl)-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 970048
4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid
CID 2973798
4-[(3R)-2,5-dioxo-3-[(1S)-1-phenylethyl]pyrrolidin-1-yl]benzoic acid
CID 1250566
2-(1-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one
CID 20762194
3-ethyl-4-(1-phenylethyl)piperidine-2,6-dione
CID 79321359

Frequently Asked Questions

What is the IUPAC name of 4-(1-phenylethyl)cyclopentane-1,3-dione?
The IUPAC name of 4-(1-phenylethyl)cyclopentane-1,3-dione (CID 58697779) is 4-(1-phenylethyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-(1-phenylethyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-(1-phenylethyl)cyclopentane-1,3-dione is CC(c1ccccc1)C1CC(=O)CC1=O.
What is the InChIKey of 4-(1-phenylethyl)cyclopentane-1,3-dione?
The InChIKey is TUYKJMBTEKJSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-9(10-5-3-2-4-6-10)12-7-11(14)8-13(12)15/h2-6,9,12H,7-8H2,1H3.
What are the key properties of 4-(1-phenylethyl)cyclopentane-1,3-dione?
4-(1-phenylethyl)cyclopentane-1,3-dione has a molecular weight of 202.25 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylethyl)cyclopentane-1,3-dione is sourced from PubChem (CID 58697779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).