2,5,6-trihydroxy-3-methylcyclohex-2-en-1-one

C7H10O4 — CID 78200843

IUPAC2,5,6-trihydroxy-3-methylcyclohex-2-en-1-one
SMILESCC1=C(O)C(=O)C(O)C(O)C1
InChIInChI=1S/C7H10O4/c1-3-2-4(8)6(10)7(11)5(3)9/h4,6,8-10H,2H2,1H3
InChIKeyDPONTXUDLAFZOP-UHFFFAOYSA-N
MW158.15 g/mol
LogP-0.49
Rot. Bonds

About 2,5,6-trihydroxy-3-methylcyclohex-2-en-1-one

2,5,6-trihydroxy-3-methylcyclohex-2-en-1-one (PubChem CID 78200843) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 2,5,6-trihydroxy-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2,5,6-trihydroxy-3-methylcyclohex-2-en-1-one
PubChem CID78200843
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name2,5,6-trihydroxy-3-methylcyclohex-2-en-1-one
SMILESCC1=C(O)C(=O)C(O)C(O)C1
InChIInChI=1S/C7H10O4/c1-3-2-4(8)6(10)7(11)5(3)9/h4,6,8-10H,2H2,1H3
InChIKeyDPONTXUDLAFZOP-UHFFFAOYSA-N
XLogP-0.49
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(dimethylamino)methyl]-2-hydroxy-3-methylcyclopent-2-en-1-one
CID 14643347
5-hydroxy-2,3-dimethylcyclopent-2-en-1-one
CID 534047
2-hydroxy-3-methylcyclobut-2-en-1-one
CID 58489247
(4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione
CID 98525501
2,5,6-trimethyl-3,4-dihydro-2H-thiopyran-3-ol
CID 130131216
bis(bicyclo[4.2.0]octa-1,3,5,7-tetraene);2-hydroxy-3-methylcyclopent-2-en-1-one
CID 67655707
4-hydroxy-3-methoxy-2-methylcyclopent-2-en-1-one
CID 4083064
(4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 14379179
(4R,5S)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 91747382
(4R)-2-hydroxy-3-methyl-4-(4-methylphenyl)cyclopent-2-en-1-one
CID 102344411
2-acetyl-3-methylcyclopent-2-en-1-one
CID 130027608
3,4,5,6-tetrahydroxy-2-methylcyclohex-2-en-1-one
CID 101411204

Frequently Asked Questions

What is the IUPAC name of 2,5,6-trihydroxy-3-methylcyclohex-2-en-1-one?
The IUPAC name of 2,5,6-trihydroxy-3-methylcyclohex-2-en-1-one (CID 78200843) is 2,5,6-trihydroxy-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for 2,5,6-trihydroxy-3-methylcyclohex-2-en-1-one?
The canonical SMILES for 2,5,6-trihydroxy-3-methylcyclohex-2-en-1-one is CC1=C(O)C(=O)C(O)C(O)C1.
What is the InChIKey of 2,5,6-trihydroxy-3-methylcyclohex-2-en-1-one?
The InChIKey is DPONTXUDLAFZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-3-2-4(8)6(10)7(11)5(3)9/h4,6,8-10H,2H2,1H3.
What are the key properties of 2,5,6-trihydroxy-3-methylcyclohex-2-en-1-one?
2,5,6-trihydroxy-3-methylcyclohex-2-en-1-one has a molecular weight of 158.15 g/mol, XLogP of -0.49, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trihydroxy-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 78200843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).