triethyl pent-1-ene-1,1,5-tricarboxylate

C14H22O6 — CID 15632901

IUPACtriethyl pent-1-ene-1,1,5-tricarboxylate
SMILESCCOC(=O)CCCC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O6/c1-4-18-12(15)10-8-7-9-11(13(16)19-5-2)14(17)20-6-3/h9H,4-8,10H2,1-3H3
InChIKeyQMCQYXMYKLMPEM-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.77
Rot. Bonds9

About triethyl pent-1-ene-1,1,5-tricarboxylate

triethyl pent-1-ene-1,1,5-tricarboxylate (PubChem CID 15632901) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is triethyl pent-1-ene-1,1,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl pent-1-ene-1,1,5-tricarboxylate
PubChem CID15632901
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Nametriethyl pent-1-ene-1,1,5-tricarboxylate
SMILESCCOC(=O)CCCC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O6/c1-4-18-12(15)10-8-7-9-11(13(16)19-5-2)14(17)20-6-3/h9H,4-8,10H2,1-3H3
InChIKeyQMCQYXMYKLMPEM-UHFFFAOYSA-N
XLogP1.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of triethyl pent-1-ene-1,1,5-tricarboxylate?
The IUPAC name of triethyl pent-1-ene-1,1,5-tricarboxylate (CID 15632901) is triethyl pent-1-ene-1,1,5-tricarboxylate.
What is the SMILES notation for triethyl pent-1-ene-1,1,5-tricarboxylate?
The canonical SMILES for triethyl pent-1-ene-1,1,5-tricarboxylate is CCOC(=O)CCCC=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl pent-1-ene-1,1,5-tricarboxylate?
The InChIKey is QMCQYXMYKLMPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-4-18-12(15)10-8-7-9-11(13(16)19-5-2)14(17)20-6-3/h9H,4-8,10H2,1-3H3.
What are the key properties of triethyl pent-1-ene-1,1,5-tricarboxylate?
triethyl pent-1-ene-1,1,5-tricarboxylate has a molecular weight of 286.32 g/mol, XLogP of 1.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl pent-1-ene-1,1,5-tricarboxylate is sourced from PubChem (CID 15632901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).