1-propa-1,2-dienoxybutane

C7H12O — CID 10975444

IUPAC1-propa-1,2-dienoxybutane
SMILESC=C=COCCCC
InChIInChI=1S/C7H12O/c1-3-5-7-8-6-4-2/h6H,2-3,5,7H2,1H3
InChIKeyOUMDWCBGYJCPRV-UHFFFAOYSA-N
MW112.17 g/mol
LogP2.10
Rot. Bonds4

About 1-propa-1,2-dienoxybutane

1-propa-1,2-dienoxybutane (PubChem CID 10975444) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 1-propa-1,2-dienoxybutane.

Molecular Properties

Compound Name1-propa-1,2-dienoxybutane
PubChem CID10975444
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name1-propa-1,2-dienoxybutane
SMILESC=C=COCCCC
InChIInChI=1S/C7H12O/c1-3-5-7-8-6-4-2/h6H,2-3,5,7H2,1H3
InChIKeyOUMDWCBGYJCPRV-UHFFFAOYSA-N
XLogP2.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 52.10
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-propa-1,2-dienoxybutane 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-propa-1,2-dienoxybutane?
The IUPAC name of 1-propa-1,2-dienoxybutane (CID 10975444) is 1-propa-1,2-dienoxybutane.
What is the SMILES notation for 1-propa-1,2-dienoxybutane?
The canonical SMILES for 1-propa-1,2-dienoxybutane is C=C=COCCCC.
What is the InChIKey of 1-propa-1,2-dienoxybutane?
The InChIKey is OUMDWCBGYJCPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-3-5-7-8-6-4-2/h6H,2-3,5,7H2,1H3.
What are the key properties of 1-propa-1,2-dienoxybutane?
1-propa-1,2-dienoxybutane has a molecular weight of 112.17 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propa-1,2-dienoxybutane is sourced from PubChem (CID 10975444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).