1-O,1-O-diethyl 4-O-methyl (3E)-buta-1,3-diene-1,1,4-tricarboxylate

C12H16O6 — CID 11845732

IUPAC1-O,1-O-diethyl 4-O-methyl (3E)-buta-1,3-diene-1,1,4-tricarboxylate
SMILESCCOC(=O)C(=C/C=C/C(=O)OC)C(=O)OCC
InChIInChI=1S/C12H16O6/c1-4-17-11(14)9(12(15)18-5-2)7-6-8-10(13)16-3/h6-8H,4-5H2,1-3H3/b8-6+
InChIKeyRLVFVQGNGJVDKV-SOFGYWHQSA-N
MW256.25 g/mol
LogP0.77
Rot. Bonds6

About 1-O,1-O-diethyl 4-O-methyl (3E)-buta-1,3-diene-1,1,4-tricarboxylate

1-O,1-O-diethyl 4-O-methyl (3E)-buta-1,3-diene-1,1,4-tricarboxylate (PubChem CID 11845732) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 1-O,1-O-diethyl 4-O-methyl (3E)-buta-1,3-diene-1,1,4-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-diethyl 4-O-methyl (3E)-buta-1,3-diene-1,1,4-tricarboxylate
PubChem CID11845732
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name1-O,1-O-diethyl 4-O-methyl (3E)-buta-1,3-diene-1,1,4-tricarboxylate
SMILESCCOC(=O)C(=C/C=C/C(=O)OC)C(=O)OCC
InChIInChI=1S/C12H16O6/c1-4-17-11(14)9(12(15)18-5-2)7-6-8-10(13)16-3/h6-8H,4-5H2,1-3H3/b8-6+
InChIKeyRLVFVQGNGJVDKV-SOFGYWHQSA-N
XLogP0.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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5-Methyl-sorbic Acid Ethyl Ester
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2-(Acetyloxymethyl)hexa-2,4-dienoic acid
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[2-Methyl-3-(2-methylpropanoyloxy)propyl] 2-methylbut-2-enoate
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2-(2-Methylpropanoyloxymethyl)prop-2-enyl 2-methylbut-2-enoate
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2-(2-methylpropanoyloxymethyl)prop-2-enyl (Z)-2-methylbut-2-enoate
CID 177505873
Tricarbomethoxyethylene
CID 598618
2-(3-Methoxyallylidene)malonic acid dimethyl ester
CID 5374172

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-diethyl 4-O-methyl (3E)-buta-1,3-diene-1,1,4-tricarboxylate?
The IUPAC name of 1-O,1-O-diethyl 4-O-methyl (3E)-buta-1,3-diene-1,1,4-tricarboxylate (CID 11845732) is 1-O,1-O-diethyl 4-O-methyl (3E)-buta-1,3-diene-1,1,4-tricarboxylate.
What is the SMILES notation for 1-O,1-O-diethyl 4-O-methyl (3E)-buta-1,3-diene-1,1,4-tricarboxylate?
The canonical SMILES for 1-O,1-O-diethyl 4-O-methyl (3E)-buta-1,3-diene-1,1,4-tricarboxylate is CCOC(=O)C(=C/C=C/C(=O)OC)C(=O)OCC.
What is the InChIKey of 1-O,1-O-diethyl 4-O-methyl (3E)-buta-1,3-diene-1,1,4-tricarboxylate?
The InChIKey is RLVFVQGNGJVDKV-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H16O6/c1-4-17-11(14)9(12(15)18-5-2)7-6-8-10(13)16-3/h6-8H,4-5H2,1-3H3/b8-6+.
What are the key properties of 1-O,1-O-diethyl 4-O-methyl (3E)-buta-1,3-diene-1,1,4-tricarboxylate?
1-O,1-O-diethyl 4-O-methyl (3E)-buta-1,3-diene-1,1,4-tricarboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-diethyl 4-O-methyl (3E)-buta-1,3-diene-1,1,4-tricarboxylate is sourced from PubChem (CID 11845732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).