1,1-dimethoxybut-1-ene

C6H12O2 — CID 13452371

IUPAC1,1-dimethoxybut-1-ene
SMILESCCC=C(OC)OC
InChIInChI=1S/C6H12O2/c1-4-5-6(7-2)8-3/h5H,4H2,1-3H3
InChIKeyJFPZVXMPSJLLDP-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.53
Rot. Bonds3

About 1,1-dimethoxybut-1-ene

1,1-dimethoxybut-1-ene (PubChem CID 13452371) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 1,1-dimethoxybut-1-ene.

Molecular Properties

Compound Name1,1-dimethoxybut-1-ene
PubChem CID13452371
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name1,1-dimethoxybut-1-ene
SMILESCCC=C(OC)OC
InChIInChI=1S/C6H12O2/c1-4-5-6(7-2)8-3/h5H,4H2,1-3H3
InChIKeyJFPZVXMPSJLLDP-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxybut-1-ene?
The IUPAC name of 1,1-dimethoxybut-1-ene (CID 13452371) is 1,1-dimethoxybut-1-ene.
What is the SMILES notation for 1,1-dimethoxybut-1-ene?
The canonical SMILES for 1,1-dimethoxybut-1-ene is CCC=C(OC)OC.
What is the InChIKey of 1,1-dimethoxybut-1-ene?
The InChIKey is JFPZVXMPSJLLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-4-5-6(7-2)8-3/h5H,4H2,1-3H3.
What are the key properties of 1,1-dimethoxybut-1-ene?
1,1-dimethoxybut-1-ene has a molecular weight of 116.16 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxybut-1-ene is sourced from PubChem (CID 13452371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).