3,3-dimethoxybut-1-ene

C6H12O2 — CID 13028910

IUPAC3,3-dimethoxybut-1-ene
SMILESC=CC(C)(OC)OC
InChIInChI=1S/C6H12O2/c1-5-6(2,7-3)8-4/h5H,1H2,2-4H3
InChIKeyQGLWRYCBMDKTJD-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.18
Rot. Bonds3

About 3,3-dimethoxybut-1-ene

3,3-dimethoxybut-1-ene (PubChem CID 13028910) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 3,3-dimethoxybut-1-ene.

Molecular Properties

Compound Name3,3-dimethoxybut-1-ene
PubChem CID13028910
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name3,3-dimethoxybut-1-ene
SMILESC=CC(C)(OC)OC
InChIInChI=1S/C6H12O2/c1-5-6(2,7-3)8-4/h5H,1H2,2-4H3
InChIKeyQGLWRYCBMDKTJD-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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxybut-1-ene?
The IUPAC name of 3,3-dimethoxybut-1-ene (CID 13028910) is 3,3-dimethoxybut-1-ene.
What is the SMILES notation for 3,3-dimethoxybut-1-ene?
The canonical SMILES for 3,3-dimethoxybut-1-ene is C=CC(C)(OC)OC.
What is the InChIKey of 3,3-dimethoxybut-1-ene?
The InChIKey is QGLWRYCBMDKTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-5-6(2,7-3)8-4/h5H,1H2,2-4H3.
What are the key properties of 3,3-dimethoxybut-1-ene?
3,3-dimethoxybut-1-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 3,3-dimethoxybut-1-ene is sourced from PubChem (CID 13028910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).