triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate

C15H22O7 — CID 71332704

IUPACtriethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate
SMILESCCOC=C(C(=O)OCC)C(=CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O7/c1-5-19-10-12(15(18)22-8-4)11(14(17)21-7-3)9-13(16)20-6-2/h9-10H,5-8H2,1-4H3
InChIKeyYOTPQRXHXBJTAV-UHFFFAOYSA-N
MW314.33 g/mol
LogP1.52
Rot. Bonds9

About triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate

triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate (PubChem CID 71332704) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate
PubChem CID71332704
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Nametriethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate
SMILESCCOC=C(C(=O)OCC)C(=CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O7/c1-5-19-10-12(15(18)22-8-4)11(14(17)21-7-3)9-13(16)20-6-2/h9-10H,5-8H2,1-4H3
InChIKeyYOTPQRXHXBJTAV-UHFFFAOYSA-N
XLogP1.52
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate
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sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate
CID 175971019
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
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CID 4255552
ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
CID 154747063
ethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate
CID 3399368
ethyl (2E)-2-(ethoxymethylidene)butanoate
CID 88955284
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
dibutyl 2-(ethoxymethylidene)propanedioate
CID 13422486

Frequently Asked Questions

What is the IUPAC name of triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate?
The IUPAC name of triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate (CID 71332704) is triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate.
What is the SMILES notation for triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate?
The canonical SMILES for triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate is CCOC=C(C(=O)OCC)C(=CC(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate?
The InChIKey is YOTPQRXHXBJTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O7/c1-5-19-10-12(15(18)22-8-4)11(14(17)21-7-3)9-13(16)20-6-2/h9-10H,5-8H2,1-4H3.
What are the key properties of triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate?
triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate has a molecular weight of 314.33 g/mol, XLogP of 1.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate is sourced from PubChem (CID 71332704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).