5-hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one

C13H20O4 — CID 155522062

IUPAC5-hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one
SMILESCOC1=C(C(=O)CC(C)C)C(=O)C(O)C1(C)C
InChIInChI=1S/C13H20O4/c1-7(2)6-8(14)9-10(15)11(16)13(3,4)12(9)17-5/h7,11,16H,6H2,1-5H3
InChIKeyXJMCXQAGHPPOBA-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.47
Rot. Bonds4

About 5-hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one

5-hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one (PubChem CID 155522062) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 5-hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name5-hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one
PubChem CID155522062
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name5-hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one
SMILESCOC1=C(C(=O)CC(C)C)C(=O)C(O)C1(C)C
InChIInChI=1S/C13H20O4/c1-7(2)6-8(14)9-10(15)11(16)13(3,4)12(9)17-5/h7,11,16H,6H2,1-5H3
InChIKeyXJMCXQAGHPPOBA-UHFFFAOYSA-N
XLogP1.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Humulinic acid A
CID 71002075
Prehumulinic acid
CID 131750970
(4S,5S)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 21594783
(4S,5R)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 21594784
3-Hydroxy-2-(2-hydroxyacetyl)-4,6,6-trimethylcyclohex-2-enone
CID 45093266
2,3-Dihydroxy-4-(1-hydroxy-3,3-dimethylbutyl)cyclopent-2-en-1-one
CID 59715480
cis-Humulinic acid
CID 66810024
(5S)-3-hydroxy-4-(1-hydroxy-4-methylpentyl)-4-methyl-5-(3-methylbutyl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one
CID 68103315
(4S,5R)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbutyl)cyclopent-2-en-1-one
CID 68222850
3,5-Dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbutyl)cyclopent-2-en-1-one
CID 71002079
(4S)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 71064275
4,6,8-Trihydroxy-2,2,9-trimethyldec-8-en-3-one
CID 87776140

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one?
The IUPAC name of 5-hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one (CID 155522062) is 5-hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one.
What is the SMILES notation for 5-hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one?
The canonical SMILES for 5-hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one is COC1=C(C(=O)CC(C)C)C(=O)C(O)C1(C)C.
What is the InChIKey of 5-hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one?
The InChIKey is XJMCXQAGHPPOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-7(2)6-8(14)9-10(15)11(16)13(3,4)12(9)17-5/h7,11,16H,6H2,1-5H3.
What are the key properties of 5-hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one?
5-hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one has a molecular weight of 240.30 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one is sourced from PubChem (CID 155522062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).