ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate

C23H32O2 — CID 154133238

IUPACethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate
SMILESCCOC(=O)c1ccccc1/C=C(/C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C23H32O2/c1-6-25-23(24)22-16-8-7-15-21(22)17-20(5)14-10-13-19(4)12-9-11-18(2)3/h7-8,11,13,15-17H,6,9-10,12,14H2,1-5H3/b19-13?,20-17-
InChIKeyPMVSQPRLXDSCBY-KXFJXNMDSA-N
MW340.51 g/mol
LogP6.74
Rot. Bonds9

About ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate

ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate (PubChem CID 154133238) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate
PubChem CID154133238
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Nameethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate
SMILESCCOC(=O)c1ccccc1/C=C(/C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C23H32O2/c1-6-25-23(24)22-16-8-7-15-21(22)17-20(5)14-10-13-19(4)12-9-11-18(2)3/h7-8,11,13,15-17H,6,9-10,12,14H2,1-5H3/b19-13?,20-17-
InChIKeyPMVSQPRLXDSCBY-KXFJXNMDSA-N
XLogP6.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate with MolForge

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Related Compounds

ethyl 2-(2,2-difluoroethenyl)benzoate
CID 121364500
3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate
CID 72641597
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate
CID 67644130
ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate
CID 54386111
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate
CID 54105007
ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate
CID 11394616
ethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate
CID 54475293
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate
CID 102457391
3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
CID 140658272

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate?
The IUPAC name of ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate (CID 154133238) is ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate.
What is the SMILES notation for ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate?
The canonical SMILES for ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate is CCOC(=O)c1ccccc1/C=C(/C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate?
The InChIKey is PMVSQPRLXDSCBY-KXFJXNMDSA-N. The full InChI is InChI=1S/C23H32O2/c1-6-25-23(24)22-16-8-7-15-21(22)17-20(5)14-10-13-19(4)12-9-11-18(2)3/h7-8,11,13,15-17H,6,9-10,12,14H2,1-5H3/b19-13?,20-17-.
What are the key properties of ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate?
ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate has a molecular weight of 340.51 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate is sourced from PubChem (CID 154133238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).