1-(2,5-dihydroxy-3,4-dimethylcyclohex-3-en-1-yl)ethanone

C10H16O3 — CID 130152237

IUPAC1-(2,5-dihydroxy-3,4-dimethylcyclohex-3-en-1-yl)ethanone
SMILESCC(=O)C1CC(O)C(C)=C(C)C1O
InChIInChI=1S/C10H16O3/c1-5-6(2)10(13)8(7(3)11)4-9(5)12/h8-10,12-13H,4H2,1-3H3
InChIKeyKJYQNKVHQRRQNP-UHFFFAOYSA-N
MW184.23 g/mol
LogP0.65
Rot. Bonds1

About 1-(2,5-dihydroxy-3,4-dimethylcyclohex-3-en-1-yl)ethanone

1-(2,5-dihydroxy-3,4-dimethylcyclohex-3-en-1-yl)ethanone (PubChem CID 130152237) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 1-(2,5-dihydroxy-3,4-dimethylcyclohex-3-en-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dihydroxy-3,4-dimethylcyclohex-3-en-1-yl)ethanone
PubChem CID130152237
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name1-(2,5-dihydroxy-3,4-dimethylcyclohex-3-en-1-yl)ethanone
SMILESCC(=O)C1CC(O)C(C)=C(C)C1O
InChIInChI=1S/C10H16O3/c1-5-6(2)10(13)8(7(3)11)4-9(5)12/h8-10,12-13H,4H2,1-3H3
InChIKeyKJYQNKVHQRRQNP-UHFFFAOYSA-N
XLogP0.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.65
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 1-(2,5-dihydroxy-3,4-dimethylcyclohex-3-en-1-yl)ethanone?
The IUPAC name of 1-(2,5-dihydroxy-3,4-dimethylcyclohex-3-en-1-yl)ethanone (CID 130152237) is 1-(2,5-dihydroxy-3,4-dimethylcyclohex-3-en-1-yl)ethanone.
What is the SMILES notation for 1-(2,5-dihydroxy-3,4-dimethylcyclohex-3-en-1-yl)ethanone?
The canonical SMILES for 1-(2,5-dihydroxy-3,4-dimethylcyclohex-3-en-1-yl)ethanone is CC(=O)C1CC(O)C(C)=C(C)C1O.
What is the InChIKey of 1-(2,5-dihydroxy-3,4-dimethylcyclohex-3-en-1-yl)ethanone?
The InChIKey is KJYQNKVHQRRQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-6(2)10(13)8(7(3)11)4-9(5)12/h8-10,12-13H,4H2,1-3H3.
What are the key properties of 1-(2,5-dihydroxy-3,4-dimethylcyclohex-3-en-1-yl)ethanone?
1-(2,5-dihydroxy-3,4-dimethylcyclohex-3-en-1-yl)ethanone has a molecular weight of 184.23 g/mol, XLogP of 0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxy-3,4-dimethylcyclohex-3-en-1-yl)ethanone is sourced from PubChem (CID 130152237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).