3,5-dihydroxy-4-(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one

C16H24O4 — CID 131750970

IUPAC3,5-dihydroxy-4-(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one
SMILESCC(C)=CCC1C(O)=C(C(=O)CCC(C)C)C(=O)C1O
InChIInChI=1S/C16H24O4/c1-9(2)5-7-11-14(18)13(16(20)15(11)19)12(17)8-6-10(3)4/h5,10-11,15,18-19H,6-8H2,1-4H3
InChIKeyCSFQFNFIMMVHNX-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.72
Rot. Bonds6

About 3,5-dihydroxy-4-(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one

3,5-dihydroxy-4-(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one (PubChem CID 131750970) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 3,5-dihydroxy-4-(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-4-(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one
PubChem CID131750970
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name3,5-dihydroxy-4-(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one
SMILESCC(C)=CCC1C(O)=C(C(=O)CCC(C)C)C(=O)C1O
InChIInChI=1S/C16H24O4/c1-9(2)5-7-11-14(18)13(16(20)15(11)19)12(17)8-6-10(3)4/h5,10-11,15,18-19H,6-8H2,1-4H3
InChIKeyCSFQFNFIMMVHNX-UHFFFAOYSA-N
XLogP2.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Hulupone
CID 630403
5-Hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one
CID 155522062
Cyperusol B2
CID 11310916
Cyperusol B1
CID 11368366
Dalestone A
CID 146683615
Dalestone B
CID 146683616
Daldispone B
CID 156580694
Zopfiellin A
CID 156582581
2-[(2S,5R)-5-hydroxy-2-prop-1-en-2-ylhexyl]-3-methylcyclopent-2-en-1-one
CID 162819126
2-[(2S,5S)-5-hydroxy-2-prop-1-en-2-ylhexyl]-3-methylcyclopent-2-en-1-one
CID 162819127
(6R)-6-[(2S,3R)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
CID 162891002
Eutypeterpene K
CID 170988908

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4-(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one?
The IUPAC name of 3,5-dihydroxy-4-(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one (CID 131750970) is 3,5-dihydroxy-4-(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3,5-dihydroxy-4-(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one?
The canonical SMILES for 3,5-dihydroxy-4-(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one is CC(C)=CCC1C(O)=C(C(=O)CCC(C)C)C(=O)C1O.
What is the InChIKey of 3,5-dihydroxy-4-(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one?
The InChIKey is CSFQFNFIMMVHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-9(2)5-7-11-14(18)13(16(20)15(11)19)12(17)8-6-10(3)4/h5,10-11,15,18-19H,6-8H2,1-4H3.
What are the key properties of 3,5-dihydroxy-4-(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one?
3,5-dihydroxy-4-(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one has a molecular weight of 280.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4-(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one is sourced from PubChem (CID 131750970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).