4-methyl-4-(3-methylpentoxy)hex-1-en-3-one

C13H24O2 — CID 167136100

IUPAC4-methyl-4-(3-methylpentoxy)hex-1-en-3-one
SMILESC=CC(=O)C(C)(CC)OCCC(C)CC
InChIInChI=1S/C13H24O2/c1-6-11(4)9-10-15-13(5,8-3)12(14)7-2/h7,11H,2,6,8-10H2,1,3-5H3
InChIKeyRQRWETZQVAISQJ-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.36
Rot. Bonds8

About 4-methyl-4-(3-methylpentoxy)hex-1-en-3-one

4-methyl-4-(3-methylpentoxy)hex-1-en-3-one (PubChem CID 167136100) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 4-methyl-4-(3-methylpentoxy)hex-1-en-3-one.

Molecular Properties

Compound Name4-methyl-4-(3-methylpentoxy)hex-1-en-3-one
PubChem CID167136100
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name4-methyl-4-(3-methylpentoxy)hex-1-en-3-one
SMILESC=CC(=O)C(C)(CC)OCCC(C)CC
InChIInChI=1S/C13H24O2/c1-6-11(4)9-10-15-13(5,8-3)12(14)7-2/h7,11H,2,6,8-10H2,1,3-5H3
InChIKeyRQRWETZQVAISQJ-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-methyl-4-(3-methylpentoxy)hex-1-en-3-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 4-methyl-4-(3-methylpentoxy)hex-1-en-3-one?
The IUPAC name of 4-methyl-4-(3-methylpentoxy)hex-1-en-3-one (CID 167136100) is 4-methyl-4-(3-methylpentoxy)hex-1-en-3-one.
What is the SMILES notation for 4-methyl-4-(3-methylpentoxy)hex-1-en-3-one?
The canonical SMILES for 4-methyl-4-(3-methylpentoxy)hex-1-en-3-one is C=CC(=O)C(C)(CC)OCCC(C)CC.
What is the InChIKey of 4-methyl-4-(3-methylpentoxy)hex-1-en-3-one?
The InChIKey is RQRWETZQVAISQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-6-11(4)9-10-15-13(5,8-3)12(14)7-2/h7,11H,2,6,8-10H2,1,3-5H3.
What are the key properties of 4-methyl-4-(3-methylpentoxy)hex-1-en-3-one?
4-methyl-4-(3-methylpentoxy)hex-1-en-3-one has a molecular weight of 212.33 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(3-methylpentoxy)hex-1-en-3-one is sourced from PubChem (CID 167136100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).