1-[(1S)-cyclopent-2-en-1-yl]butane-2,3-dione

C9H12O2 — CID 163985438

IUPAC1-[(1S)-cyclopent-2-en-1-yl]butane-2,3-dione
SMILESCC(=O)C(=O)C[C@H]1C=CCC1
InChIInChI=1S/C9H12O2/c1-7(10)9(11)6-8-4-2-3-5-8/h2,4,8H,3,5-6H2,1H3/t8-/m0/s1
InChIKeyTVWRFGGSHOLBDZ-QMMMGPOBSA-N
MW152.19 g/mol
LogP1.50
Rot. Bonds3

About 1-[(1S)-cyclopent-2-en-1-yl]butane-2,3-dione

1-[(1S)-cyclopent-2-en-1-yl]butane-2,3-dione (PubChem CID 163985438) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-[(1S)-cyclopent-2-en-1-yl]butane-2,3-dione.

Molecular Properties

Compound Name1-[(1S)-cyclopent-2-en-1-yl]butane-2,3-dione
PubChem CID163985438
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1-[(1S)-cyclopent-2-en-1-yl]butane-2,3-dione
SMILESCC(=O)C(=O)C[C@H]1C=CCC1
InChIInChI=1S/C9H12O2/c1-7(10)9(11)6-8-4-2-3-5-8/h2,4,8H,3,5-6H2,1H3/t8-/m0/s1
InChIKeyTVWRFGGSHOLBDZ-QMMMGPOBSA-N
XLogP1.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-cyclopent-2-en-1-yl]acetamide
CID 51382690
1-[(1R)-cyclohept-2-en-1-yl]propan-2-one
CID 101360407
2-[(2-cyclopent-2-en-1-ylacetyl)amino]propanoic acid
CID 24696738
(2R)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]propanoic acid
CID 78972953
2-cyclopent-2-en-1-yl-N-cyclopropyl-N-(2-methylpropyl)acetamide
CID 78850541
methyl (2S)-2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3,3-dimethylbutanoate
CID 95630238
methyl (2R)-2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3,3-dimethylbutanoate
CID 95630239
methyl 3-[(1S)-cyclopent-2-en-1-yl]propanoate
CID 125474628
2-cyclopent-2-en-1-yl-N-methyl-N-(3,3,3-trifluoropropyl)acetamide
CID 86833481
2-cyclopent-2-en-1-yl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
CID 103604609
methyl 2-[(2-cyclopent-2-en-1-ylacetyl)-methylamino]acetate
CID 43407690
2-cyclopent-2-en-1-yl-N-(2-ethyl-2-hydroxybutyl)acetamide
CID 65113826

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-cyclopent-2-en-1-yl]butane-2,3-dione?
The IUPAC name of 1-[(1S)-cyclopent-2-en-1-yl]butane-2,3-dione (CID 163985438) is 1-[(1S)-cyclopent-2-en-1-yl]butane-2,3-dione.
What is the SMILES notation for 1-[(1S)-cyclopent-2-en-1-yl]butane-2,3-dione?
The canonical SMILES for 1-[(1S)-cyclopent-2-en-1-yl]butane-2,3-dione is CC(=O)C(=O)C[C@H]1C=CCC1.
What is the InChIKey of 1-[(1S)-cyclopent-2-en-1-yl]butane-2,3-dione?
The InChIKey is TVWRFGGSHOLBDZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12O2/c1-7(10)9(11)6-8-4-2-3-5-8/h2,4,8H,3,5-6H2,1H3/t8-/m0/s1.
What are the key properties of 1-[(1S)-cyclopent-2-en-1-yl]butane-2,3-dione?
1-[(1S)-cyclopent-2-en-1-yl]butane-2,3-dione has a molecular weight of 152.19 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-cyclopent-2-en-1-yl]butane-2,3-dione is sourced from PubChem (CID 163985438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).