(E)-1,1-diethoxybut-2-ene

C8H16O2 — CID 6278424

IUPAC(E)-1,1-diethoxybut-2-ene
SMILESC/C=C/C(OCC)OCC
InChIInChI=1S/C8H16O2/c1-4-7-8(9-5-2)10-6-3/h4,7-8H,5-6H2,1-3H3/b7-4+
InChIKeyZUMISMXLQDKQDS-QPJJXVBHSA-N
MW144.21 g/mol
LogP1.96
Rot. Bonds5

About (E)-1,1-diethoxybut-2-ene

(E)-1,1-diethoxybut-2-ene (PubChem CID 6278424) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is (E)-1,1-diethoxybut-2-ene.

Molecular Properties

Compound Name(E)-1,1-diethoxybut-2-ene
PubChem CID6278424
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name(E)-1,1-diethoxybut-2-ene
SMILESC/C=C/C(OCC)OCC
InChIInChI=1S/C8H16O2/c1-4-7-8(9-5-2)10-6-3/h4,7-8H,5-6H2,1-3H3/b7-4+
InChIKeyZUMISMXLQDKQDS-QPJJXVBHSA-N
XLogP1.96
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 ≤ 51.96
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 (E)-1,1-diethoxybut-2-ene?
The IUPAC name of (E)-1,1-diethoxybut-2-ene (CID 6278424) is (E)-1,1-diethoxybut-2-ene.
What is the SMILES notation for (E)-1,1-diethoxybut-2-ene?
The canonical SMILES for (E)-1,1-diethoxybut-2-ene is C/C=C/C(OCC)OCC.
What is the InChIKey of (E)-1,1-diethoxybut-2-ene?
The InChIKey is ZUMISMXLQDKQDS-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-7-8(9-5-2)10-6-3/h4,7-8H,5-6H2,1-3H3/b7-4+.
What are the key properties of (E)-1,1-diethoxybut-2-ene?
(E)-1,1-diethoxybut-2-ene has a molecular weight of 144.21 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1-diethoxybut-2-ene is sourced from PubChem (CID 6278424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).