6-butoxy-3,3-dimethylhexan-2-one

C12H24O2 — CID 89121985

IUPAC6-butoxy-3,3-dimethylhexan-2-one
SMILESCCCCOCCCC(C)(C)C(C)=O
InChIInChI=1S/C12H24O2/c1-5-6-9-14-10-7-8-12(3,4)11(2)13/h5-10H2,1-4H3
InChIKeyXGPFNCCSZUXDMS-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.20
Rot. Bonds8

About 6-butoxy-3,3-dimethylhexan-2-one

6-butoxy-3,3-dimethylhexan-2-one (PubChem CID 89121985) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 6-butoxy-3,3-dimethylhexan-2-one.

Molecular Properties

Compound Name6-butoxy-3,3-dimethylhexan-2-one
PubChem CID89121985
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name6-butoxy-3,3-dimethylhexan-2-one
SMILESCCCCOCCCC(C)(C)C(C)=O
InChIInChI=1S/C12H24O2/c1-5-6-9-14-10-7-8-12(3,4)11(2)13/h5-10H2,1-4H3
InChIKeyXGPFNCCSZUXDMS-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-butoxy-3,3-dimethylhexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-3,3-dimethylhexan-2-one?
The IUPAC name of 6-butoxy-3,3-dimethylhexan-2-one (CID 89121985) is 6-butoxy-3,3-dimethylhexan-2-one.
What is the SMILES notation for 6-butoxy-3,3-dimethylhexan-2-one?
The canonical SMILES for 6-butoxy-3,3-dimethylhexan-2-one is CCCCOCCCC(C)(C)C(C)=O.
What is the InChIKey of 6-butoxy-3,3-dimethylhexan-2-one?
The InChIKey is XGPFNCCSZUXDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-5-6-9-14-10-7-8-12(3,4)11(2)13/h5-10H2,1-4H3.
What are the key properties of 6-butoxy-3,3-dimethylhexan-2-one?
6-butoxy-3,3-dimethylhexan-2-one has a molecular weight of 200.32 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-3,3-dimethylhexan-2-one is sourced from PubChem (CID 89121985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).