trimethyl (E)-oct-3-ene-1,1,8-tricarboxylate

C14H22O6 — CID 21312630

IUPACtrimethyl (E)-oct-3-ene-1,1,8-tricarboxylate
SMILESCOC(=O)CCCC/C=C/CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H22O6/c1-18-12(15)10-8-6-4-5-7-9-11(13(16)19-2)14(17)20-3/h5,7,11H,4,6,8-10H2,1-3H3/b7-5+
InChIKeyKPSVRFQRMOCDNJ-FNORWQNLSA-N
MW286.32 g/mol
LogP1.63
Rot. Bonds9

About trimethyl (E)-oct-3-ene-1,1,8-tricarboxylate

trimethyl (E)-oct-3-ene-1,1,8-tricarboxylate (PubChem CID 21312630) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is trimethyl (E)-oct-3-ene-1,1,8-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (E)-oct-3-ene-1,1,8-tricarboxylate
PubChem CID21312630
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Nametrimethyl (E)-oct-3-ene-1,1,8-tricarboxylate
SMILESCOC(=O)CCCC/C=C/CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H22O6/c1-18-12(15)10-8-6-4-5-7-9-11(13(16)19-2)14(17)20-3/h5,7,11H,4,6,8-10H2,1-3H3/b7-5+
InChIKeyKPSVRFQRMOCDNJ-FNORWQNLSA-N
XLogP1.63
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 ≤ 51.63
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl (E)-oct-3-ene-1,1,8-tricarboxylate?
The IUPAC name of trimethyl (E)-oct-3-ene-1,1,8-tricarboxylate (CID 21312630) is trimethyl (E)-oct-3-ene-1,1,8-tricarboxylate.
What is the SMILES notation for trimethyl (E)-oct-3-ene-1,1,8-tricarboxylate?
The canonical SMILES for trimethyl (E)-oct-3-ene-1,1,8-tricarboxylate is COC(=O)CCCC/C=C/CC(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (E)-oct-3-ene-1,1,8-tricarboxylate?
The InChIKey is KPSVRFQRMOCDNJ-FNORWQNLSA-N. The full InChI is InChI=1S/C14H22O6/c1-18-12(15)10-8-6-4-5-7-9-11(13(16)19-2)14(17)20-3/h5,7,11H,4,6,8-10H2,1-3H3/b7-5+.
What are the key properties of trimethyl (E)-oct-3-ene-1,1,8-tricarboxylate?
trimethyl (E)-oct-3-ene-1,1,8-tricarboxylate has a molecular weight of 286.32 g/mol, XLogP of 1.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (E)-oct-3-ene-1,1,8-tricarboxylate is sourced from PubChem (CID 21312630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).