1,1-diethoxy-2-methylbuta-1,3-diene

C9H16O2 — CID 19609192

IUPAC1,1-diethoxy-2-methylbuta-1,3-diene
SMILESC=CC(C)=C(OCC)OCC
InChIInChI=1S/C9H16O2/c1-5-8(4)9(10-6-2)11-7-3/h5H,1,6-7H2,2-4H3
InChIKeyCENJFYIBPYFFAA-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.48
Rot. Bonds5

About 1,1-diethoxy-2-methylbuta-1,3-diene

1,1-diethoxy-2-methylbuta-1,3-diene (PubChem CID 19609192) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 1,1-diethoxy-2-methylbuta-1,3-diene.

Molecular Properties

Compound Name1,1-diethoxy-2-methylbuta-1,3-diene
PubChem CID19609192
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name1,1-diethoxy-2-methylbuta-1,3-diene
SMILESC=CC(C)=C(OCC)OCC
InChIInChI=1S/C9H16O2/c1-5-8(4)9(10-6-2)11-7-3/h5H,1,6-7H2,2-4H3
InChIKeyCENJFYIBPYFFAA-UHFFFAOYSA-N
XLogP2.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.48
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

[(1Z)-1-ethoxy-2-methylbuta-1,3-dienyl]-triethylgermane
CID 11630412
1,1-dimethoxy-2-methylbuta-1,3-diene
CID 11116083
trimethyl-(2-methyl-1-trimethylsilyloxybuta-1,3-dienoxy)silane
CID 12054504
ethyl acetate;prop-2-enoic acid
CID 87362107
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethyl prop-2-enoate;hydrochloride
CID 87359594
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
3,4-dimethylpenta-1,3-diene
CID 6713443
(3Z,5E)-5-ethoxy-3-methylhepta-1,3,5-triene
CID 131995054
acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene
CID 174936944
(3E,5E)-7-ethoxy-3,6-dimethylhepta-1,3,5-trien-4-amine
CID 166878944

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-2-methylbuta-1,3-diene?
The IUPAC name of 1,1-diethoxy-2-methylbuta-1,3-diene (CID 19609192) is 1,1-diethoxy-2-methylbuta-1,3-diene.
What is the SMILES notation for 1,1-diethoxy-2-methylbuta-1,3-diene?
The canonical SMILES for 1,1-diethoxy-2-methylbuta-1,3-diene is C=CC(C)=C(OCC)OCC.
What is the InChIKey of 1,1-diethoxy-2-methylbuta-1,3-diene?
The InChIKey is CENJFYIBPYFFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-8(4)9(10-6-2)11-7-3/h5H,1,6-7H2,2-4H3.
What are the key properties of 1,1-diethoxy-2-methylbuta-1,3-diene?
1,1-diethoxy-2-methylbuta-1,3-diene has a molecular weight of 156.22 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-2-methylbuta-1,3-diene is sourced from PubChem (CID 19609192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).