1-but-3-enoxypentane

C9H18O — CID 537745

IUPAC1-but-3-enoxypentane
SMILESC=CCCOCCCCC
InChIInChI=1S/C9H18O/c1-3-5-7-9-10-8-6-4-2/h4H,2-3,5-9H2,1H3
InChIKeyFQPROQVKYHVVFF-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.77
Rot. Bonds7

About 1-but-3-enoxypentane

1-but-3-enoxypentane (PubChem CID 537745) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 1-but-3-enoxypentane.

Molecular Properties

Compound Name1-but-3-enoxypentane
PubChem CID537745
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name1-but-3-enoxypentane
SMILESC=CCCOCCCCC
InChIInChI=1S/C9H18O/c1-3-5-7-9-10-8-6-4-2/h4H,2-3,5-9H2,1H3
InChIKeyFQPROQVKYHVVFF-UHFFFAOYSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-but-3-enoxypentane 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-but-3-enoxypentane?
The IUPAC name of 1-but-3-enoxypentane (CID 537745) is 1-but-3-enoxypentane.
What is the SMILES notation for 1-but-3-enoxypentane?
The canonical SMILES for 1-but-3-enoxypentane is C=CCCOCCCCC.
What is the InChIKey of 1-but-3-enoxypentane?
The InChIKey is FQPROQVKYHVVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-3-5-7-9-10-8-6-4-2/h4H,2-3,5-9H2,1H3.
What are the key properties of 1-but-3-enoxypentane?
1-but-3-enoxypentane has a molecular weight of 142.24 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enoxypentane is sourced from PubChem (CID 537745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).