1,4-diethoxybuta-1,2,3-triene

C8H12O2 — CID 44719823

IUPAC1,4-diethoxybuta-1,2,3-triene
SMILESCCOC=C=C=COCC
InChIInChI=1S/C8H12O2/c1-3-9-7-5-6-8-10-4-2/h7-8H,3-4H2,1-2H3/b8-7+
InChIKeyVUWOYRXCRYIKHW-BQYQJAHWSA-N
MW140.18 g/mol
LogP1.84
Rot. Bonds4

About 1,4-diethoxybuta-1,2,3-triene

1,4-diethoxybuta-1,2,3-triene (PubChem CID 44719823) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 1,4-diethoxybuta-1,2,3-triene.

Molecular Properties

Compound Name1,4-diethoxybuta-1,2,3-triene
PubChem CID44719823
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name1,4-diethoxybuta-1,2,3-triene
SMILESCCOC=C=C=COCC
InChIInChI=1S/C8H12O2/c1-3-9-7-5-6-8-10-4-2/h7-8H,3-4H2,1-2H3/b8-7+
InChIKeyVUWOYRXCRYIKHW-BQYQJAHWSA-N
XLogP1.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.84
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 1,4-diethoxybuta-1,2,3-triene?
The IUPAC name of 1,4-diethoxybuta-1,2,3-triene (CID 44719823) is 1,4-diethoxybuta-1,2,3-triene.
What is the SMILES notation for 1,4-diethoxybuta-1,2,3-triene?
The canonical SMILES for 1,4-diethoxybuta-1,2,3-triene is CCOC=C=C=COCC.
What is the InChIKey of 1,4-diethoxybuta-1,2,3-triene?
The InChIKey is VUWOYRXCRYIKHW-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-9-7-5-6-8-10-4-2/h7-8H,3-4H2,1-2H3/b8-7+.
What are the key properties of 1,4-diethoxybuta-1,2,3-triene?
1,4-diethoxybuta-1,2,3-triene has a molecular weight of 140.18 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethoxybuta-1,2,3-triene is sourced from PubChem (CID 44719823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).