4,5-dihydroxy-4-(6-methylcyclohex-2-en-1-yl)hexan-2-one

C13H22O3 — CID 91293110

IUPAC4,5-dihydroxy-4-(6-methylcyclohex-2-en-1-yl)hexan-2-one
SMILESCC(=O)CC(O)(C(C)O)C1C=CCCC1C
InChIInChI=1S/C13H22O3/c1-9-6-4-5-7-12(9)13(16,11(3)15)8-10(2)14/h5,7,9,11-12,15-16H,4,6,8H2,1-3H3
InChIKeyVZSGBMLQENBYRY-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.68
Rot. Bonds4

About 4,5-dihydroxy-4-(6-methylcyclohex-2-en-1-yl)hexan-2-one

4,5-dihydroxy-4-(6-methylcyclohex-2-en-1-yl)hexan-2-one (PubChem CID 91293110) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4,5-dihydroxy-4-(6-methylcyclohex-2-en-1-yl)hexan-2-one.

Molecular Properties

Compound Name4,5-dihydroxy-4-(6-methylcyclohex-2-en-1-yl)hexan-2-one
PubChem CID91293110
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name4,5-dihydroxy-4-(6-methylcyclohex-2-en-1-yl)hexan-2-one
SMILESCC(=O)CC(O)(C(C)O)C1C=CCCC1C
InChIInChI=1S/C13H22O3/c1-9-6-4-5-7-12(9)13(16,11(3)15)8-10(2)14/h5,7,9,11-12,15-16H,4,6,8H2,1-3H3
InChIKeyVZSGBMLQENBYRY-UHFFFAOYSA-N
XLogP1.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-4-(6-methylcyclohex-2-en-1-yl)hexan-2-one?
The IUPAC name of 4,5-dihydroxy-4-(6-methylcyclohex-2-en-1-yl)hexan-2-one (CID 91293110) is 4,5-dihydroxy-4-(6-methylcyclohex-2-en-1-yl)hexan-2-one.
What is the SMILES notation for 4,5-dihydroxy-4-(6-methylcyclohex-2-en-1-yl)hexan-2-one?
The canonical SMILES for 4,5-dihydroxy-4-(6-methylcyclohex-2-en-1-yl)hexan-2-one is CC(=O)CC(O)(C(C)O)C1C=CCCC1C.
What is the InChIKey of 4,5-dihydroxy-4-(6-methylcyclohex-2-en-1-yl)hexan-2-one?
The InChIKey is VZSGBMLQENBYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9-6-4-5-7-12(9)13(16,11(3)15)8-10(2)14/h5,7,9,11-12,15-16H,4,6,8H2,1-3H3.
What are the key properties of 4,5-dihydroxy-4-(6-methylcyclohex-2-en-1-yl)hexan-2-one?
4,5-dihydroxy-4-(6-methylcyclohex-2-en-1-yl)hexan-2-one has a molecular weight of 226.32 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-4-(6-methylcyclohex-2-en-1-yl)hexan-2-one is sourced from PubChem (CID 91293110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).