3-butoxy-5,5-dimethylcyclohex-2-en-1-one

C12H20O2 — CID 14744248

IUPAC3-butoxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCCCOC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H20O2/c1-4-5-6-14-11-7-10(13)8-12(2,3)9-11/h7H,4-6,8-9H2,1-3H3
InChIKeyFEACZLGPKUYRIK-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds4

About 3-butoxy-5,5-dimethylcyclohex-2-en-1-one

3-butoxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 14744248) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-butoxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-butoxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID14744248
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-butoxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCCCOC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H20O2/c1-4-5-6-14-11-7-10(13)8-12(2,3)9-11/h7H,4-6,8-9H2,1-3H3
InChIKeyFEACZLGPKUYRIK-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-butoxy-5,5-dimethylcyclohex-2-en-1-one (CID 14744248) is 3-butoxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-butoxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-butoxy-5,5-dimethylcyclohex-2-en-1-one is CCCCOC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 3-butoxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is FEACZLGPKUYRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-5-6-14-11-7-10(13)8-12(2,3)9-11/h7H,4-6,8-9H2,1-3H3.
What are the key properties of 3-butoxy-5,5-dimethylcyclohex-2-en-1-one?
3-butoxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 14744248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).