1,1-diethoxybuta-1,3-diene

C8H14O2 — CID 19609197

IUPAC1,1-diethoxybuta-1,3-diene
SMILESC=CC=C(OCC)OCC
InChIInChI=1S/C8H14O2/c1-4-7-8(9-5-2)10-6-3/h4,7H,1,5-6H2,2-3H3
InChIKeyUDWGGVJZFNRAKT-UHFFFAOYSA-N
MW142.20 g/mol
LogP2.09
Rot. Bonds5

About 1,1-diethoxybuta-1,3-diene

1,1-diethoxybuta-1,3-diene (PubChem CID 19609197) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 1,1-diethoxybuta-1,3-diene.

Molecular Properties

Compound Name1,1-diethoxybuta-1,3-diene
PubChem CID19609197
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name1,1-diethoxybuta-1,3-diene
SMILESC=CC=C(OCC)OCC
InChIInChI=1S/C8H14O2/c1-4-7-8(9-5-2)10-6-3/h4,7H,1,5-6H2,2-3H3
InChIKeyUDWGGVJZFNRAKT-UHFFFAOYSA-N
XLogP2.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E)-4-ethoxy-5-methoxyocta-1,3,5,7-tetraene
CID 143496592
(3Z)-4-ethoxy-5-methylhexa-1,3-diene
CID 166091166
(2E)-penta-2,4-dien-2-amine;propane
CID 143277472
bromo-[(2E)-2-ethoxypenta-2,4-dienylidene]thallane
CID 163658873
ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 134983172
(3E,5Z)-4-ethoxy-5-propan-2-ylhepta-1,3,5-triene
CID 144527546
(3E,5Z)-4-ethoxy-5-ethylideneocta-1,3-diene
CID 143486696
ethyl (4Z)-4-methoxyhepta-4,6-dienoate
CID 13483537
[(1E)-1-ethoxybuta-1,3-dienyl]benzene
CID 10487466
2-[(1E)-1-ethoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134895348
(3E)-3-(ethoxymethyl)hexa-1,3,5-triene
CID 87413665
ethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate
CID 142258194

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxybuta-1,3-diene?
The IUPAC name of 1,1-diethoxybuta-1,3-diene (CID 19609197) is 1,1-diethoxybuta-1,3-diene.
What is the SMILES notation for 1,1-diethoxybuta-1,3-diene?
The canonical SMILES for 1,1-diethoxybuta-1,3-diene is C=CC=C(OCC)OCC.
What is the InChIKey of 1,1-diethoxybuta-1,3-diene?
The InChIKey is UDWGGVJZFNRAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-7-8(9-5-2)10-6-3/h4,7H,1,5-6H2,2-3H3.
What are the key properties of 1,1-diethoxybuta-1,3-diene?
1,1-diethoxybuta-1,3-diene has a molecular weight of 142.20 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxybuta-1,3-diene is sourced from PubChem (CID 19609197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).