4,5-dihydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one

C9H12O3 — CID 56631277

IUPAC4,5-dihydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1=C(C)C(O)C(O)C1=O
InChIInChI=1S/C9H12O3/c1-3-4-6-5(2)7(10)9(12)8(6)11/h3,7,9-10,12H,1,4H2,2H3
InChIKeyMAJJEFUYWFUYEU-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.18
Rot. Bonds2

About 4,5-dihydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one

4,5-dihydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one (PubChem CID 56631277) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4,5-dihydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4,5-dihydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one
PubChem CID56631277
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4,5-dihydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1=C(C)C(O)C(O)C1=O
InChIInChI=1S/C9H12O3/c1-3-4-6-5(2)7(10)9(12)8(6)11/h3,7,9-10,12H,1,4H2,2H3
InChIKeyMAJJEFUYWFUYEU-UHFFFAOYSA-N
XLogP0.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-4-prop-2-enyl-2H-furan-5-one
CID 14200711
2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-ol
CID 12952598
4-ethylidene-2-methyl-3-prop-2-enylcyclopent-2-en-1-ol
CID 54359162
(1S)-4-(dichloromethylidene)-2-methyl-3-prop-2-enylcyclopent-2-en-1-ol
CID 22818705
3-methyl-4-prop-2-enylfuran-2,5-dione
CID 22562792
[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R)-2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 12849420
trans-(1S,3S)-2,2-dimethyl-1-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 68957243
(4S)-4-hydroxy-2-prop-2-enylcyclopent-2-en-1-one
CID 13037858
(2R)-2-tert-butyl-3-hydroxy-4-prop-2-enyl-2H-furan-5-one
CID 54719583
3-methoxy-6-methyl-2-prop-2-enylcyclohex-2-en-1-one
CID 86166631
(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 1,3-dimethyl-4-(2-methylprop-1-enyl)bicyclo[1.1.0]butane-2-carboxylate
CID 54034742
(4R,5S)-4-hydroxy-5-prop-2-enylcyclopent-2-en-1-one
CID 58012719

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of 4,5-dihydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one (CID 56631277) is 4,5-dihydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for 4,5-dihydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for 4,5-dihydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one is C=CCC1=C(C)C(O)C(O)C1=O.
What is the InChIKey of 4,5-dihydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is MAJJEFUYWFUYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-4-6-5(2)7(10)9(12)8(6)11/h3,7,9-10,12H,1,4H2,2H3.
What are the key properties of 4,5-dihydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one?
4,5-dihydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 168.19 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 56631277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).