triethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate

C22H27NO6 — CID 134846713

IUPACtriethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate
SMILESCCOC(=O)C(C/C=C/CC(C#N)(C(=O)OCC)c1ccccc1)C(=O)OCC
InChIInChI=1S/C22H27NO6/c1-4-27-19(24)18(20(25)28-5-2)14-10-11-15-22(16-23,21(26)29-6-3)17-12-8-7-9-13-17/h7-13,18H,4-6,14-15H2,1-3H3/b11-10+
InChIKeyQYIFPDWULOBQRX-ZHACJKMWSA-N
MW401.46 g/mol
LogP3.09
Rot. Bonds11

About triethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate

triethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate (PubChem CID 134846713) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is triethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate.

Molecular Properties

Compound Nametriethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate
PubChem CID134846713
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Nametriethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate
SMILESCCOC(=O)C(C/C=C/CC(C#N)(C(=O)OCC)c1ccccc1)C(=O)OCC
InChIInChI=1S/C22H27NO6/c1-4-27-19(24)18(20(25)28-5-2)14-10-11-15-22(16-23,21(26)29-6-3)17-12-8-7-9-13-17/h7-13,18H,4-6,14-15H2,1-3H3/b11-10+
InChIKeyQYIFPDWULOBQRX-ZHACJKMWSA-N
XLogP3.09
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.09
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'}

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Related Compounds

ethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate
CID 11078143
ethyl 4-bromo-2-cyano-2-phenylbutanoate
CID 135041307
ethyl 2-cyano-2-phenylhex-4-ynoate
CID 24808232
diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate
CID 12793947
tert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate
CID 102451170
ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate
CID 138963989
3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate
CID 154308727
ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate
CID 117065662
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
ethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate
CID 55179596
ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate
CID 3640925
2-acetyl-2-phenylpentanenitrile
CID 66432570

Frequently Asked Questions

What is the IUPAC name of triethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate?
The IUPAC name of triethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate (CID 134846713) is triethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate.
What is the SMILES notation for triethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate?
The canonical SMILES for triethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate is CCOC(=O)C(C/C=C/CC(C#N)(C(=O)OCC)c1ccccc1)C(=O)OCC.
What is the InChIKey of triethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate?
The InChIKey is QYIFPDWULOBQRX-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H27NO6/c1-4-27-19(24)18(20(25)28-5-2)14-10-11-15-22(16-23,21(26)29-6-3)17-12-8-7-9-13-17/h7-13,18H,4-6,14-15H2,1-3H3/b11-10+.
What are the key properties of triethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate?
triethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.09, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate is sourced from PubChem (CID 134846713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).