6-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]-2-methylhexan-3-one

C18H36O4 — CID 149236756

IUPAC6-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]-2-methylhexan-3-one
SMILESCC(C)C(=O)CCCOCCOCCOCCCC(C)(C)C
InChIInChI=1S/C18H36O4/c1-16(2)17(19)8-6-10-20-12-14-22-15-13-21-11-7-9-18(3,4)5/h16H,6-15H2,1-5H3
InChIKeyXLJNSKUMGVEJCR-UHFFFAOYSA-N
MW316.48 g/mol
LogP3.87
Rot. Bonds14

About 6-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]-2-methylhexan-3-one

6-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]-2-methylhexan-3-one (PubChem CID 149236756) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is 6-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]-2-methylhexan-3-one.

Molecular Properties

Compound Name6-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]-2-methylhexan-3-one
PubChem CID149236756
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name6-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]-2-methylhexan-3-one
SMILESCC(C)C(=O)CCCOCCOCCOCCCC(C)(C)C
InChIInChI=1S/C18H36O4/c1-16(2)17(19)8-6-10-20-12-14-22-15-13-21-11-7-9-18(3,4)5/h16H,6-15H2,1-5H3
InChIKeyXLJNSKUMGVEJCR-UHFFFAOYSA-N
XLogP3.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]-2-methylhexan-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 6-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]-2-methylhexan-3-one?
The IUPAC name of 6-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]-2-methylhexan-3-one (CID 149236756) is 6-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]-2-methylhexan-3-one.
What is the SMILES notation for 6-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]-2-methylhexan-3-one?
The canonical SMILES for 6-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]-2-methylhexan-3-one is CC(C)C(=O)CCCOCCOCCOCCCC(C)(C)C.
What is the InChIKey of 6-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]-2-methylhexan-3-one?
The InChIKey is XLJNSKUMGVEJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4/c1-16(2)17(19)8-6-10-20-12-14-22-15-13-21-11-7-9-18(3,4)5/h16H,6-15H2,1-5H3.
What are the key properties of 6-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]-2-methylhexan-3-one?
6-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]-2-methylhexan-3-one has a molecular weight of 316.48 g/mol, XLogP of 3.87, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]-2-methylhexan-3-one is sourced from PubChem (CID 149236756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).