Perezone

C15H20O3 — CID 92964

IUPAC3-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(=C(C1=O)O)[C@H](C)CCC=C(C)C
InChIInChI=1S/C15H20O3/c1-9(2)6-5-7-10(3)13-12(16)8-11(4)14(17)15(13)18/h6,8,10,18H,5,7H2,1-4H3/t10-/m1/s1
InChIKeyJZXORCGMYQZBBQ-SNVBAGLBSA-N
MW248.32 g/mol
LogP3.40
Rot. Bonds4

About Perezone

Perezone (PubChem CID 92964) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound NamePerezone
PubChem CID92964
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(=C(C1=O)O)[C@H](C)CCC=C(C)C
InChIInChI=1S/C15H20O3/c1-9(2)6-5-7-10(3)13-12(16)8-11(4)14(17)15(13)18/h6,8,10,18H,5,7H2,1-4H3/t10-/m1/s1
InChIKeyJZXORCGMYQZBBQ-SNVBAGLBSA-N
XLogP3.40
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity460

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-2-((1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-2,5-cyclohexadiene-1,4-dione
CID 11393311
2-(1,5-Dimethyl-4-hexenyl)-3-hydroxy-5-methylbenzo-1,4-quinone
CID 339385
Isoperezone
CID 178981
Rigidone
CID 642462
2-Cyclohexen-1-one, 6-hydroxy-2-methyl-5-(1-methylethyl)-
CID 72993385
Hydroxyperezone
CID 161206
2,5-Cyclohexadiene-1,4-dione, 3-hydroxy-5-methyl-2-(1-methylethyl)-
CID 543659
CID 602760
CID 602760
(3E,7E,11E,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione
CID 102285534
5-(1,5-Dimethyl-4-hexenyl)-3-hydroxy-2-methylbenzo-1,4-quinone
CID 496670
6-Hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 66963260
Mansonone S
CID 21589522

Frequently Asked Questions

What is the IUPAC name of Perezone?
The IUPAC name of Perezone (CID 92964) is 3-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for Perezone?
The canonical SMILES for Perezone is CC1=CC(=O)C(=C(C1=O)O)[C@H](C)CCC=C(C)C.
What is the InChIKey of Perezone?
The InChIKey is JZXORCGMYQZBBQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20O3/c1-9(2)6-5-7-10(3)13-12(16)8-11(4)14(17)15(13)18/h6,8,10,18H,5,7H2,1-4H3/t10-/m1/s1.
What are the key properties of Perezone?
Perezone has a molecular weight of 248.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Perezone is sourced from PubChem (CID 92964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).