1-butoxy-3-methylpentane

C10H22O — CID 88940551

IUPAC1-butoxy-3-methylpentane
SMILESCCCCOCCC(C)CC
InChIInChI=1S/C10H22O/c1-4-6-8-11-9-7-10(3)5-2/h10H,4-9H2,1-3H3
InChIKeySLPFGQYFILOXHS-UHFFFAOYSA-N
MW158.28 g/mol
LogP3.24
Rot. Bonds7

About 1-butoxy-3-methylpentane

1-butoxy-3-methylpentane (PubChem CID 88940551) has the molecular formula C10H22O and a molecular weight of 158.28 g/mol. Its IUPAC name is 1-butoxy-3-methylpentane.

Molecular Properties

Compound Name1-butoxy-3-methylpentane
PubChem CID88940551
Molecular FormulaC10H22O
Molecular Weight158.28 g/mol
Exact Mass158.17
IUPAC Name1-butoxy-3-methylpentane
SMILESCCCCOCCC(C)CC
InChIInChI=1S/C10H22O/c1-4-6-8-11-9-7-10(3)5-2/h10H,4-9H2,1-3H3
InChIKeySLPFGQYFILOXHS-UHFFFAOYSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butoxy-3-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-butoxy-3-methylpentane?
The IUPAC name of 1-butoxy-3-methylpentane (CID 88940551) is 1-butoxy-3-methylpentane.
What is the SMILES notation for 1-butoxy-3-methylpentane?
The canonical SMILES for 1-butoxy-3-methylpentane is CCCCOCCC(C)CC.
What is the InChIKey of 1-butoxy-3-methylpentane?
The InChIKey is SLPFGQYFILOXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O/c1-4-6-8-11-9-7-10(3)5-2/h10H,4-9H2,1-3H3.
What are the key properties of 1-butoxy-3-methylpentane?
1-butoxy-3-methylpentane has a molecular weight of 158.28 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-methylpentane is sourced from PubChem (CID 88940551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).