4,4-diethoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,2-diene

C12H22O3 — CID 121011124

IUPAC4,4-diethoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,2-diene
SMILESCCOC(C=C=COC(C)(C)C)OCC
InChIInChI=1S/C12H22O3/c1-6-13-11(14-7-2)9-8-10-15-12(3,4)5/h9-11H,6-7H2,1-5H3
InChIKeyFICXVYWYTAKJED-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.87
Rot. Bonds6

About 4,4-diethoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,2-diene

4,4-diethoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,2-diene (PubChem CID 121011124) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 4,4-diethoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,2-diene.

Molecular Properties

Compound Name4,4-diethoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,2-diene
PubChem CID121011124
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name4,4-diethoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,2-diene
SMILESCCOC(C=C=COC(C)(C)C)OCC
InChIInChI=1S/C12H22O3/c1-6-13-11(14-7-2)9-8-10-15-12(3,4)5/h9-11H,6-7H2,1-5H3
InChIKeyFICXVYWYTAKJED-UHFFFAOYSA-N
XLogP2.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,3-Triethoxy-2-butene
CID 73796400
1-Butene, 3-methyl-3-(1-ethoxyethoxy)
CID 550067
1-[1,2-Bis(2-methylpropoxy)prop-2-enoxy]-2-methylpropane
CID 14495345
1,1,3,3-Tetraethoxyprop-1-ene
CID 11816823
3-tert-Butoxy-3,3-dimethoxyprop-1-ene
CID 12337396
Acrolein butyl t-butyl acetal
CID 129806096
Hexatriene aldehyde diethyl acetal
CID 129811252
3-(1-Ethoxyethoxy)-3-methylpent-1-ene
CID 134937261
2-(2,2-Dibromo-1-buta-2,3-dienoxypropoxy)-2-methylpropane
CID 134993844
1,1,3-Triethoxy-but-2-ene
CID 21572591
Methacrylaldehyde, tert-butyl methyl acetal
CID 545225
Methacrylaldehyde, tert-butyl isopropyl acetal
CID 545943

Frequently Asked Questions

What is the IUPAC name of 4,4-diethoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,2-diene?
The IUPAC name of 4,4-diethoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,2-diene (CID 121011124) is 4,4-diethoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,2-diene.
What is the SMILES notation for 4,4-diethoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,2-diene?
The canonical SMILES for 4,4-diethoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,2-diene is CCOC(C=C=COC(C)(C)C)OCC.
What is the InChIKey of 4,4-diethoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,2-diene?
The InChIKey is FICXVYWYTAKJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-6-13-11(14-7-2)9-8-10-15-12(3,4)5/h9-11H,6-7H2,1-5H3.
What are the key properties of 4,4-diethoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,2-diene?
4,4-diethoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,2-diene has a molecular weight of 214.30 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxy-1-[(2-methylpropan-2-yl)oxy]buta-1,2-diene is sourced from PubChem (CID 121011124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).