2,3-dihydroxy-4-(1-hydroxy-3,3-dimethylbutyl)cyclopent-2-en-1-one

C11H18O4 — CID 59715480

IUPAC2,3-dihydroxy-4-(1-hydroxy-3,3-dimethylbutyl)cyclopent-2-en-1-one
SMILESCC(C)(C)CC(O)C1CC(=O)C(O)=C1O
InChIInChI=1S/C11H18O4/c1-11(2,3)5-8(13)6-4-7(12)10(15)9(6)14/h6,8,13-15H,4-5H2,1-3H3
InChIKeyGSGJZOXJCYMOSA-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.70
Rot. Bonds2

About 2,3-dihydroxy-4-(1-hydroxy-3,3-dimethylbutyl)cyclopent-2-en-1-one

2,3-dihydroxy-4-(1-hydroxy-3,3-dimethylbutyl)cyclopent-2-en-1-one (PubChem CID 59715480) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2,3-dihydroxy-4-(1-hydroxy-3,3-dimethylbutyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-4-(1-hydroxy-3,3-dimethylbutyl)cyclopent-2-en-1-one
PubChem CID59715480
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2,3-dihydroxy-4-(1-hydroxy-3,3-dimethylbutyl)cyclopent-2-en-1-one
SMILESCC(C)(C)CC(O)C1CC(=O)C(O)=C1O
InChIInChI=1S/C11H18O4/c1-11(2,3)5-8(13)6-4-7(12)10(15)9(6)14/h6,8,13-15H,4-5H2,1-3H3
InChIKeyGSGJZOXJCYMOSA-UHFFFAOYSA-N
XLogP1.70
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-Hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one
CID 155522062
Dongtingnoid G
CID 145720767
Humulinic acid A
CID 71002075
Prehumulinic acid
CID 131750970
(1S,5R,6S,7S,8R)-5,7-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyltricyclo[6.3.0.03,6]undec-2-en-4-one
CID 10539693
(5R,6S,7S)-5,7-dihydroxy-6-(hydroxymethyl)-2,10,10-trimethyltricyclo[6.3.0.03,6]undec-2-en-4-one
CID 101708918
(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
(4R)-2,3-dihydroxy-4-[(1S)-1-hydroxypropyl]cyclopent-2-en-1-one
CID 59848559
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

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-(1-hydroxy-3,3-dimethylbutyl)cyclopent-2-en-1-one?
The IUPAC name of 2,3-dihydroxy-4-(1-hydroxy-3,3-dimethylbutyl)cyclopent-2-en-1-one (CID 59715480) is 2,3-dihydroxy-4-(1-hydroxy-3,3-dimethylbutyl)cyclopent-2-en-1-one.
What is the SMILES notation for 2,3-dihydroxy-4-(1-hydroxy-3,3-dimethylbutyl)cyclopent-2-en-1-one?
The canonical SMILES for 2,3-dihydroxy-4-(1-hydroxy-3,3-dimethylbutyl)cyclopent-2-en-1-one is CC(C)(C)CC(O)C1CC(=O)C(O)=C1O.
What is the InChIKey of 2,3-dihydroxy-4-(1-hydroxy-3,3-dimethylbutyl)cyclopent-2-en-1-one?
The InChIKey is GSGJZOXJCYMOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-11(2,3)5-8(13)6-4-7(12)10(15)9(6)14/h6,8,13-15H,4-5H2,1-3H3.
What are the key properties of 2,3-dihydroxy-4-(1-hydroxy-3,3-dimethylbutyl)cyclopent-2-en-1-one?
2,3-dihydroxy-4-(1-hydroxy-3,3-dimethylbutyl)cyclopent-2-en-1-one has a molecular weight of 214.26 g/mol, XLogP of 1.70, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-(1-hydroxy-3,3-dimethylbutyl)cyclopent-2-en-1-one is sourced from PubChem (CID 59715480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).