1-butoxy-3-methylbutane

C9H20O — CID 545578

IUPAC1-butoxy-3-methylbutane
SMILESCCCCOCCC(C)C
InChIInChI=1S/C9H20O/c1-4-5-7-10-8-6-9(2)3/h9H,4-8H2,1-3H3
InChIKeyNMLLTHLOSVNFMY-UHFFFAOYSA-N
MW144.26 g/mol
LogP2.85
Rot. Bonds6

About 1-butoxy-3-methylbutane

1-butoxy-3-methylbutane (PubChem CID 545578) has the molecular formula C9H20O and a molecular weight of 144.26 g/mol. Its IUPAC name is 1-butoxy-3-methylbutane.

Molecular Properties

Compound Name1-butoxy-3-methylbutane
PubChem CID545578
Molecular FormulaC9H20O
Molecular Weight144.26 g/mol
Exact Mass144.15
IUPAC Name1-butoxy-3-methylbutane
SMILESCCCCOCCC(C)C
InChIInChI=1S/C9H20O/c1-4-5-7-10-8-6-9(2)3/h9H,4-8H2,1-3H3
InChIKeyNMLLTHLOSVNFMY-UHFFFAOYSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.26
LogP ≤ 52.85
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-methylbutane 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-methylbutane?
The IUPAC name of 1-butoxy-3-methylbutane (CID 545578) is 1-butoxy-3-methylbutane.
What is the SMILES notation for 1-butoxy-3-methylbutane?
The canonical SMILES for 1-butoxy-3-methylbutane is CCCCOCCC(C)C.
What is the InChIKey of 1-butoxy-3-methylbutane?
The InChIKey is NMLLTHLOSVNFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O/c1-4-5-7-10-8-6-9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of 1-butoxy-3-methylbutane?
1-butoxy-3-methylbutane has a molecular weight of 144.26 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-methylbutane is sourced from PubChem (CID 545578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).