1-but-1-en-2-yloxybutane

C8H16O — CID 13211539

IUPAC1-but-1-en-2-yloxybutane
SMILESC=C(CC)OCCCC
InChIInChI=1S/C8H16O/c1-4-6-7-9-8(3)5-2/h3-7H2,1-2H3
InChIKeyDWTWTPBZEAHZHO-UHFFFAOYSA-N
MW128.21 g/mol
LogP2.73
Rot. Bonds5

About 1-but-1-en-2-yloxybutane

1-but-1-en-2-yloxybutane (PubChem CID 13211539) has the molecular formula C8H16O and a molecular weight of 128.21 g/mol. Its IUPAC name is 1-but-1-en-2-yloxybutane.

Molecular Properties

Compound Name1-but-1-en-2-yloxybutane
PubChem CID13211539
Molecular FormulaC8H16O
Molecular Weight128.21 g/mol
Exact Mass128.12
IUPAC Name1-but-1-en-2-yloxybutane
SMILESC=C(CC)OCCCC
InChIInChI=1S/C8H16O/c1-4-6-7-9-8(3)5-2/h3-7H2,1-2H3
InChIKeyDWTWTPBZEAHZHO-UHFFFAOYSA-N
XLogP2.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.21
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-but-1-en-2-yloxybutane 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-1-en-2-yloxybutane?
The IUPAC name of 1-but-1-en-2-yloxybutane (CID 13211539) is 1-but-1-en-2-yloxybutane.
What is the SMILES notation for 1-but-1-en-2-yloxybutane?
The canonical SMILES for 1-but-1-en-2-yloxybutane is C=C(CC)OCCCC.
What is the InChIKey of 1-but-1-en-2-yloxybutane?
The InChIKey is DWTWTPBZEAHZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O/c1-4-6-7-9-8(3)5-2/h3-7H2,1-2H3.
What are the key properties of 1-but-1-en-2-yloxybutane?
1-but-1-en-2-yloxybutane has a molecular weight of 128.21 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-en-2-yloxybutane is sourced from PubChem (CID 13211539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).