1,1,1-trimethoxy-4-methylpentane

C9H20O3 — CID 11715270

IUPAC1,1,1-trimethoxy-4-methylpentane
SMILESCOC(CCC(C)C)(OC)OC
InChIInChI=1S/C9H20O3/c1-8(2)6-7-9(10-3,11-4)12-5/h8H,6-7H2,1-5H3
InChIKeyIFDOGVJGQBIOQU-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.02
Rot. Bonds6

About 1,1,1-trimethoxy-4-methylpentane

1,1,1-trimethoxy-4-methylpentane (PubChem CID 11715270) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1,1,1-trimethoxy-4-methylpentane.

Molecular Properties

Compound Name1,1,1-trimethoxy-4-methylpentane
PubChem CID11715270
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name1,1,1-trimethoxy-4-methylpentane
SMILESCOC(CCC(C)C)(OC)OC
InChIInChI=1S/C9H20O3/c1-8(2)6-7-9(10-3,11-4)12-5/h8H,6-7H2,1-5H3
InChIKeyIFDOGVJGQBIOQU-UHFFFAOYSA-N
XLogP2.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,1,1-trimethoxy-4-methylpentane 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 1,1,1-trimethoxy-4-methylpentane?
The IUPAC name of 1,1,1-trimethoxy-4-methylpentane (CID 11715270) is 1,1,1-trimethoxy-4-methylpentane.
What is the SMILES notation for 1,1,1-trimethoxy-4-methylpentane?
The canonical SMILES for 1,1,1-trimethoxy-4-methylpentane is COC(CCC(C)C)(OC)OC.
What is the InChIKey of 1,1,1-trimethoxy-4-methylpentane?
The InChIKey is IFDOGVJGQBIOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-8(2)6-7-9(10-3,11-4)12-5/h8H,6-7H2,1-5H3.
What are the key properties of 1,1,1-trimethoxy-4-methylpentane?
1,1,1-trimethoxy-4-methylpentane has a molecular weight of 176.26 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trimethoxy-4-methylpentane is sourced from PubChem (CID 11715270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).