3,3-dimethyl-1-(4-methylpentoxy)butan-2-one

C12H24O2 — CID 43800523

IUPAC3,3-dimethyl-1-(4-methylpentoxy)butan-2-one
SMILESCC(C)CCCOCC(=O)C(C)(C)C
InChIInChI=1S/C12H24O2/c1-10(2)7-6-8-14-9-11(13)12(3,4)5/h10H,6-9H2,1-5H3
InChIKeyHTAPHPWGBOEUNP-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.05
Rot. Bonds6

About 3,3-dimethyl-1-(4-methylpentoxy)butan-2-one

3,3-dimethyl-1-(4-methylpentoxy)butan-2-one (PubChem CID 43800523) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-methylpentoxy)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-methylpentoxy)butan-2-one
PubChem CID43800523
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name3,3-dimethyl-1-(4-methylpentoxy)butan-2-one
SMILESCC(C)CCCOCC(=O)C(C)(C)C
InChIInChI=1S/C12H24O2/c1-10(2)7-6-8-14-9-11(13)12(3,4)5/h10H,6-9H2,1-5H3
InChIKeyHTAPHPWGBOEUNP-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-1-(4-methylpentoxy)butan-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 3,3-dimethyl-1-(4-methylpentoxy)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(4-methylpentoxy)butan-2-one (CID 43800523) is 3,3-dimethyl-1-(4-methylpentoxy)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(4-methylpentoxy)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(4-methylpentoxy)butan-2-one is CC(C)CCCOCC(=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-(4-methylpentoxy)butan-2-one?
The InChIKey is HTAPHPWGBOEUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-10(2)7-6-8-14-9-11(13)12(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-(4-methylpentoxy)butan-2-one?
3,3-dimethyl-1-(4-methylpentoxy)butan-2-one has a molecular weight of 200.32 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-methylpentoxy)butan-2-one is sourced from PubChem (CID 43800523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).