triethyl (2E,9E)-4-cyano-3-ethyl-11-methyldodeca-2,9-diene-3,7,7-tricarboxylate

C25H39NO6 — CID 10694817

IUPACtriethyl (2E,9E)-4-cyano-3-ethyl-11-methyldodeca-2,9-diene-3,7,7-tricarboxylate
SMILESC/C=C(\CC)C(C#N)(CCCC(/C=C/C(C)C)(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H39NO6/c1-8-20(9-2)25(18-26,23(29)32-12-5)16-13-15-24(17-14-19(6)7,21(27)30-10-3)22(28)31-11-4/h8,14,17,19H,9-13,15-16H2,1-7H3/b17-14+,20-8+
InChIKeyHSHXBWJLFLJNMI-CMZBJQQSSA-N
MW449.59 g/mol
LogP4.91
Rot. Bonds14

About triethyl (2E,9E)-4-cyano-3-ethyl-11-methyldodeca-2,9-diene-3,7,7-tricarboxylate

triethyl (2E,9E)-4-cyano-3-ethyl-11-methyldodeca-2,9-diene-3,7,7-tricarboxylate (PubChem CID 10694817) has the molecular formula C25H39NO6 and a molecular weight of 449.59 g/mol. Its IUPAC name is triethyl (2E,9E)-4-cyano-3-ethyl-11-methyldodeca-2,9-diene-3,7,7-tricarboxylate.

Molecular Properties

Compound Nametriethyl (2E,9E)-4-cyano-3-ethyl-11-methyldodeca-2,9-diene-3,7,7-tricarboxylate
PubChem CID10694817
Molecular FormulaC25H39NO6
Molecular Weight449.59 g/mol
Exact Mass449.28
IUPAC Nametriethyl (2E,9E)-4-cyano-3-ethyl-11-methyldodeca-2,9-diene-3,7,7-tricarboxylate
SMILESC/C=C(\CC)C(C#N)(CCCC(/C=C/C(C)C)(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H39NO6/c1-8-20(9-2)25(18-26,23(29)32-12-5)16-13-15-24(17-14-19(6)7,21(27)30-10-3)22(28)31-11-4/h8,14,17,19H,9-13,15-16H2,1-7H3/b17-14+,20-8+
InChIKeyHSHXBWJLFLJNMI-CMZBJQQSSA-N
XLogP4.91
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze triethyl (2E,9E)-4-cyano-3-ethyl-11-methyldodeca-2,9-diene-3,7,7-tricarboxylate with MolForge

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Launch Full Analysis

Related Compounds

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ethyl (E)-2-cyano-3-ethyl-2-methylpent-3-enoate
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ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate
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CID 87138634
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Frequently Asked Questions

What is the IUPAC name of triethyl (2E,9E)-4-cyano-3-ethyl-11-methyldodeca-2,9-diene-3,7,7-tricarboxylate?
The IUPAC name of triethyl (2E,9E)-4-cyano-3-ethyl-11-methyldodeca-2,9-diene-3,7,7-tricarboxylate (CID 10694817) is triethyl (2E,9E)-4-cyano-3-ethyl-11-methyldodeca-2,9-diene-3,7,7-tricarboxylate.
What is the SMILES notation for triethyl (2E,9E)-4-cyano-3-ethyl-11-methyldodeca-2,9-diene-3,7,7-tricarboxylate?
The canonical SMILES for triethyl (2E,9E)-4-cyano-3-ethyl-11-methyldodeca-2,9-diene-3,7,7-tricarboxylate is C/C=C(\CC)C(C#N)(CCCC(/C=C/C(C)C)(C(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl (2E,9E)-4-cyano-3-ethyl-11-methyldodeca-2,9-diene-3,7,7-tricarboxylate?
The InChIKey is HSHXBWJLFLJNMI-CMZBJQQSSA-N. The full InChI is InChI=1S/C25H39NO6/c1-8-20(9-2)25(18-26,23(29)32-12-5)16-13-15-24(17-14-19(6)7,21(27)30-10-3)22(28)31-11-4/h8,14,17,19H,9-13,15-16H2,1-7H3/b17-14+,20-8+.
What are the key properties of triethyl (2E,9E)-4-cyano-3-ethyl-11-methyldodeca-2,9-diene-3,7,7-tricarboxylate?
triethyl (2E,9E)-4-cyano-3-ethyl-11-methyldodeca-2,9-diene-3,7,7-tricarboxylate has a molecular weight of 449.59 g/mol, XLogP of 4.91, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (2E,9E)-4-cyano-3-ethyl-11-methyldodeca-2,9-diene-3,7,7-tricarboxylate is sourced from PubChem (CID 10694817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).