2,3-dihydroxy-5-(hydroxymethyl)-5-methylcyclohex-2-en-1-one

C8H12O4 — CID 171990279

IUPAC2,3-dihydroxy-5-(hydroxymethyl)-5-methylcyclohex-2-en-1-one
SMILESCC1(CO)CC(=O)C(O)=C(O)C1
InChIInChI=1S/C8H12O4/c1-8(4-9)2-5(10)7(12)6(11)3-8/h9-10,12H,2-4H2,1H3
InChIKeyFMTGJSLWKJHZGE-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.68
Rot. Bonds1

About 2,3-dihydroxy-5-(hydroxymethyl)-5-methylcyclohex-2-en-1-one

2,3-dihydroxy-5-(hydroxymethyl)-5-methylcyclohex-2-en-1-one (PubChem CID 171990279) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2,3-dihydroxy-5-(hydroxymethyl)-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-5-(hydroxymethyl)-5-methylcyclohex-2-en-1-one
PubChem CID171990279
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2,3-dihydroxy-5-(hydroxymethyl)-5-methylcyclohex-2-en-1-one
SMILESCC1(CO)CC(=O)C(O)=C(O)C1
InChIInChI=1S/C8H12O4/c1-8(4-9)2-5(10)7(12)6(11)3-8/h9-10,12H,2-4H2,1H3
InChIKeyFMTGJSLWKJHZGE-UHFFFAOYSA-N
XLogP0.68
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-5-(hydroxymethyl)-5-methylcyclohex-2-en-1-one?
The IUPAC name of 2,3-dihydroxy-5-(hydroxymethyl)-5-methylcyclohex-2-en-1-one (CID 171990279) is 2,3-dihydroxy-5-(hydroxymethyl)-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for 2,3-dihydroxy-5-(hydroxymethyl)-5-methylcyclohex-2-en-1-one?
The canonical SMILES for 2,3-dihydroxy-5-(hydroxymethyl)-5-methylcyclohex-2-en-1-one is CC1(CO)CC(=O)C(O)=C(O)C1.
What is the InChIKey of 2,3-dihydroxy-5-(hydroxymethyl)-5-methylcyclohex-2-en-1-one?
The InChIKey is FMTGJSLWKJHZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-8(4-9)2-5(10)7(12)6(11)3-8/h9-10,12H,2-4H2,1H3.
What are the key properties of 2,3-dihydroxy-5-(hydroxymethyl)-5-methylcyclohex-2-en-1-one?
2,3-dihydroxy-5-(hydroxymethyl)-5-methylcyclohex-2-en-1-one has a molecular weight of 172.18 g/mol, XLogP of 0.68, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-5-(hydroxymethyl)-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 171990279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).