4-(2,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one

C12H20O2 — CID 539203

IUPAC4-(2,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one
SMILESCC(=O)CC(O)C1C(C)C=CCC1C
InChIInChI=1S/C12H20O2/c1-8-5-4-6-9(2)12(8)11(14)7-10(3)13/h4-5,8-9,11-12,14H,6-7H2,1-3H3
InChIKeySFITZHVQCAPEBS-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.17
Rot. Bonds3

About 4-(2,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one

4-(2,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one (PubChem CID 539203) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-(2,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one.

Molecular Properties

Compound Name4-(2,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one
PubChem CID539203
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name4-(2,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one
SMILESCC(=O)CC(O)C1C(C)C=CCC1C
InChIInChI=1S/C12H20O2/c1-8-5-4-6-9(2)12(8)11(14)7-10(3)13/h4-5,8-9,11-12,14H,6-7H2,1-3H3
InChIKeySFITZHVQCAPEBS-UHFFFAOYSA-N
XLogP2.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one?
The IUPAC name of 4-(2,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one (CID 539203) is 4-(2,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one.
What is the SMILES notation for 4-(2,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one?
The canonical SMILES for 4-(2,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one is CC(=O)CC(O)C1C(C)C=CCC1C.
What is the InChIKey of 4-(2,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one?
The InChIKey is SFITZHVQCAPEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-8-5-4-6-9(2)12(8)11(14)7-10(3)13/h4-5,8-9,11-12,14H,6-7H2,1-3H3.
What are the key properties of 4-(2,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one?
4-(2,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one is sourced from PubChem (CID 539203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).