1,2-dimethoxybut-2-ene

C6H12O2 — CID 57022838

IUPAC1,2-dimethoxybut-2-ene
SMILESCC=C(COC)OC
InChIInChI=1S/C6H12O2/c1-4-6(8-3)5-7-2/h4H,5H2,1-3H3
InChIKeyYSRPMGVIJKCMNJ-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.18
Rot. Bonds3

About 1,2-dimethoxybut-2-ene

1,2-dimethoxybut-2-ene (PubChem CID 57022838) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 1,2-dimethoxybut-2-ene.

Molecular Properties

Compound Name1,2-dimethoxybut-2-ene
PubChem CID57022838
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name1,2-dimethoxybut-2-ene
SMILESCC=C(COC)OC
InChIInChI=1S/C6H12O2/c1-4-6(8-3)5-7-2/h4H,5H2,1-3H3
InChIKeyYSRPMGVIJKCMNJ-UHFFFAOYSA-N
XLogP1.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,2-dimethoxybut-2-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 1,2-dimethoxybut-2-ene?
The IUPAC name of 1,2-dimethoxybut-2-ene (CID 57022838) is 1,2-dimethoxybut-2-ene.
What is the SMILES notation for 1,2-dimethoxybut-2-ene?
The canonical SMILES for 1,2-dimethoxybut-2-ene is CC=C(COC)OC.
What is the InChIKey of 1,2-dimethoxybut-2-ene?
The InChIKey is YSRPMGVIJKCMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-4-6(8-3)5-7-2/h4H,5H2,1-3H3.
What are the key properties of 1,2-dimethoxybut-2-ene?
1,2-dimethoxybut-2-ene has a molecular weight of 116.16 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxybut-2-ene is sourced from PubChem (CID 57022838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).