1,4-dibutoxybut-1-ene

C12H24O2 — CID 54286706

IUPAC1,4-dibutoxybut-1-ene
SMILESCCCCOC=CCCOCCCC
InChIInChI=1S/C12H24O2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h7,11H,3-6,8-10,12H2,1-2H3
InChIKeyRUPOYZKPUJQXKU-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.52
Rot. Bonds10

About 1,4-dibutoxybut-1-ene

1,4-dibutoxybut-1-ene (PubChem CID 54286706) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 1,4-dibutoxybut-1-ene.

Molecular Properties

Compound Name1,4-dibutoxybut-1-ene
PubChem CID54286706
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name1,4-dibutoxybut-1-ene
SMILESCCCCOC=CCCOCCCC
InChIInChI=1S/C12H24O2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h7,11H,3-6,8-10,12H2,1-2H3
InChIKeyRUPOYZKPUJQXKU-UHFFFAOYSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,4-dibutoxybut-1-ene 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 1,4-dibutoxybut-1-ene?
The IUPAC name of 1,4-dibutoxybut-1-ene (CID 54286706) is 1,4-dibutoxybut-1-ene.
What is the SMILES notation for 1,4-dibutoxybut-1-ene?
The canonical SMILES for 1,4-dibutoxybut-1-ene is CCCCOC=CCCOCCCC.
What is the InChIKey of 1,4-dibutoxybut-1-ene?
The InChIKey is RUPOYZKPUJQXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h7,11H,3-6,8-10,12H2,1-2H3.
What are the key properties of 1,4-dibutoxybut-1-ene?
1,4-dibutoxybut-1-ene has a molecular weight of 200.32 g/mol, XLogP of 3.52, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibutoxybut-1-ene is sourced from PubChem (CID 54286706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).