3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbutyl)cyclopent-2-en-1-one

C15H24O4 — CID 71002079

IUPAC3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbutyl)cyclopent-2-en-1-one
SMILESCC(C)CCC1C(O)=C(C(=O)CC(C)C)C(=O)C1O
InChIInChI=1S/C15H24O4/c1-8(2)5-6-10-13(17)12(15(19)14(10)18)11(16)7-9(3)4/h8-10,14,17-18H,5-7H2,1-4H3
InChIKeyJABJXLKFPCKNKT-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.41
Rot. Bonds6

About 3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbutyl)cyclopent-2-en-1-one

3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbutyl)cyclopent-2-en-1-one (PubChem CID 71002079) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbutyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbutyl)cyclopent-2-en-1-one
PubChem CID71002079
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbutyl)cyclopent-2-en-1-one
SMILESCC(C)CCC1C(O)=C(C(=O)CC(C)C)C(=O)C1O
InChIInChI=1S/C15H24O4/c1-8(2)5-6-10-13(17)12(15(19)14(10)18)11(16)7-9(3)4/h8-10,14,17-18H,5-7H2,1-4H3
InChIKeyJABJXLKFPCKNKT-UHFFFAOYSA-N
XLogP2.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbutyl)cyclopent-2-en-1-one?
The IUPAC name of 3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbutyl)cyclopent-2-en-1-one (CID 71002079) is 3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbutyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbutyl)cyclopent-2-en-1-one?
The canonical SMILES for 3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbutyl)cyclopent-2-en-1-one is CC(C)CCC1C(O)=C(C(=O)CC(C)C)C(=O)C1O.
What is the InChIKey of 3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbutyl)cyclopent-2-en-1-one?
The InChIKey is JABJXLKFPCKNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-8(2)5-6-10-13(17)12(15(19)14(10)18)11(16)7-9(3)4/h8-10,14,17-18H,5-7H2,1-4H3.
What are the key properties of 3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbutyl)cyclopent-2-en-1-one?
3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbutyl)cyclopent-2-en-1-one has a molecular weight of 268.35 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbutyl)cyclopent-2-en-1-one is sourced from PubChem (CID 71002079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).