2,4-dimethyl-4-pentoxyhex-1-en-3-one

C13H24O2 — CID 174180015

IUPAC2,4-dimethyl-4-pentoxyhex-1-en-3-one
SMILESC=C(C)C(=O)C(C)(CC)OCCCCC
InChIInChI=1S/C13H24O2/c1-6-8-9-10-15-13(5,7-2)12(14)11(3)4/h3,6-10H2,1-2,4-5H3
InChIKeyJRLWSOAUFDLABZ-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.51
Rot. Bonds8

About 2,4-dimethyl-4-pentoxyhex-1-en-3-one

2,4-dimethyl-4-pentoxyhex-1-en-3-one (PubChem CID 174180015) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 2,4-dimethyl-4-pentoxyhex-1-en-3-one.

Molecular Properties

Compound Name2,4-dimethyl-4-pentoxyhex-1-en-3-one
PubChem CID174180015
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name2,4-dimethyl-4-pentoxyhex-1-en-3-one
SMILESC=C(C)C(=O)C(C)(CC)OCCCCC
InChIInChI=1S/C13H24O2/c1-6-8-9-10-15-13(5,7-2)12(14)11(3)4/h3,6-10H2,1-2,4-5H3
InChIKeyJRLWSOAUFDLABZ-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,4-dimethyl-4-pentoxyhex-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 2,4-dimethyl-4-pentoxyhex-1-en-3-one?
The IUPAC name of 2,4-dimethyl-4-pentoxyhex-1-en-3-one (CID 174180015) is 2,4-dimethyl-4-pentoxyhex-1-en-3-one.
What is the SMILES notation for 2,4-dimethyl-4-pentoxyhex-1-en-3-one?
The canonical SMILES for 2,4-dimethyl-4-pentoxyhex-1-en-3-one is C=C(C)C(=O)C(C)(CC)OCCCCC.
What is the InChIKey of 2,4-dimethyl-4-pentoxyhex-1-en-3-one?
The InChIKey is JRLWSOAUFDLABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-6-8-9-10-15-13(5,7-2)12(14)11(3)4/h3,6-10H2,1-2,4-5H3.
What are the key properties of 2,4-dimethyl-4-pentoxyhex-1-en-3-one?
2,4-dimethyl-4-pentoxyhex-1-en-3-one has a molecular weight of 212.33 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4-pentoxyhex-1-en-3-one is sourced from PubChem (CID 174180015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).