1,1-diethoxybut-1-ene

C8H16O2 — CID 15040514

IUPAC1,1-diethoxybut-1-ene
SMILESCCC=C(OCC)OCC
InChIInChI=1S/C8H16O2/c1-4-7-8(9-5-2)10-6-3/h7H,4-6H2,1-3H3
InChIKeyVXGAQZQBZAFNKH-UHFFFAOYSA-N
MW144.21 g/mol
LogP2.31
Rot. Bonds5

About 1,1-diethoxybut-1-ene

1,1-diethoxybut-1-ene (PubChem CID 15040514) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 1,1-diethoxybut-1-ene.

Molecular Properties

Compound Name1,1-diethoxybut-1-ene
PubChem CID15040514
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name1,1-diethoxybut-1-ene
SMILESCCC=C(OCC)OCC
InChIInChI=1S/C8H16O2/c1-4-7-8(9-5-2)10-6-3/h7H,4-6H2,1-3H3
InChIKeyVXGAQZQBZAFNKH-UHFFFAOYSA-N
XLogP2.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 52.31
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-diethoxybut-1-ene?
The IUPAC name of 1,1-diethoxybut-1-ene (CID 15040514) is 1,1-diethoxybut-1-ene.
What is the SMILES notation for 1,1-diethoxybut-1-ene?
The canonical SMILES for 1,1-diethoxybut-1-ene is CCC=C(OCC)OCC.
What is the InChIKey of 1,1-diethoxybut-1-ene?
The InChIKey is VXGAQZQBZAFNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-7-8(9-5-2)10-6-3/h7H,4-6H2,1-3H3.
What are the key properties of 1,1-diethoxybut-1-ene?
1,1-diethoxybut-1-ene has a molecular weight of 144.21 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxybut-1-ene is sourced from PubChem (CID 15040514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).