1-O,1-O-diethyl 5-O-methyl (E)-pent-4-ene-1,1,5-tricarboxylate

C13H20O6 — CID 102343717

IUPAC1-O,1-O-diethyl 5-O-methyl (E)-pent-4-ene-1,1,5-tricarboxylate
SMILESCCOC(=O)C(CC/C=C/C(=O)OC)C(=O)OCC
InChIInChI=1S/C13H20O6/c1-4-18-12(15)10(13(16)19-5-2)8-6-7-9-11(14)17-3/h7,9-10H,4-6,8H2,1-3H3/b9-7+
InChIKeyPNDBLYZCAHBCAE-VQHVLOKHSA-N
MW272.30 g/mol
LogP1.24
Rot. Bonds8

About 1-O,1-O-diethyl 5-O-methyl (E)-pent-4-ene-1,1,5-tricarboxylate

1-O,1-O-diethyl 5-O-methyl (E)-pent-4-ene-1,1,5-tricarboxylate (PubChem CID 102343717) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-O,1-O-diethyl 5-O-methyl (E)-pent-4-ene-1,1,5-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-diethyl 5-O-methyl (E)-pent-4-ene-1,1,5-tricarboxylate
PubChem CID102343717
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name1-O,1-O-diethyl 5-O-methyl (E)-pent-4-ene-1,1,5-tricarboxylate
SMILESCCOC(=O)C(CC/C=C/C(=O)OC)C(=O)OCC
InChIInChI=1S/C13H20O6/c1-4-18-12(15)10(13(16)19-5-2)8-6-7-9-11(14)17-3/h7,9-10H,4-6,8H2,1-3H3/b9-7+
InChIKeyPNDBLYZCAHBCAE-VQHVLOKHSA-N
XLogP1.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.24
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'}

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Related Compounds

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CID 348769
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CID 11379757
triethyl (3E)-3-butene-1,1,4-tricarboxylate
CID 12158192
1-O-ethyl 7-O-methyl (E,6R)-2-fluoro-6-methylhept-2-enedioate
CID 59074904
diethyl 2-[(E)-5-oxohex-3-enyl]propanedioate
CID 10563017
4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 10776659
1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 10967156
trimethyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 13156618
dimethyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopropane-1,1-dicarboxylate
CID 14044385
diethyl (E)-6-acetyl-6-methylhept-2-enedioate
CID 14491868
triethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate
CID 15004391
4-O,4-O-diethyl 1-O-methyl (1E)-octa-1,6,7-triene-1,4,4-tricarboxylate
CID 101807274

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-diethyl 5-O-methyl (E)-pent-4-ene-1,1,5-tricarboxylate?
The IUPAC name of 1-O,1-O-diethyl 5-O-methyl (E)-pent-4-ene-1,1,5-tricarboxylate (CID 102343717) is 1-O,1-O-diethyl 5-O-methyl (E)-pent-4-ene-1,1,5-tricarboxylate.
What is the SMILES notation for 1-O,1-O-diethyl 5-O-methyl (E)-pent-4-ene-1,1,5-tricarboxylate?
The canonical SMILES for 1-O,1-O-diethyl 5-O-methyl (E)-pent-4-ene-1,1,5-tricarboxylate is CCOC(=O)C(CC/C=C/C(=O)OC)C(=O)OCC.
What is the InChIKey of 1-O,1-O-diethyl 5-O-methyl (E)-pent-4-ene-1,1,5-tricarboxylate?
The InChIKey is PNDBLYZCAHBCAE-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H20O6/c1-4-18-12(15)10(13(16)19-5-2)8-6-7-9-11(14)17-3/h7,9-10H,4-6,8H2,1-3H3/b9-7+.
What are the key properties of 1-O,1-O-diethyl 5-O-methyl (E)-pent-4-ene-1,1,5-tricarboxylate?
1-O,1-O-diethyl 5-O-methyl (E)-pent-4-ene-1,1,5-tricarboxylate has a molecular weight of 272.30 g/mol, XLogP of 1.24, 8 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 5-O-methyl (E)-pent-4-ene-1,1,5-tricarboxylate is sourced from PubChem (CID 102343717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).