[4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] (E)-octadec-9-enoate

C58H88O3 — CID 5319112

IUPAC[4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC1C=C(C)C(/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)C1
InChIInChI=1S/C58H88O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-37-56(60)61-53-43-51(7)55(58(10,11)45-53)41-39-49(5)36-30-34-47(3)32-28-27-31-46(2)33-29-35-48(4)38-40-54-50(6)42-52(59)44-57(54,8)9/h19-20,27-36,38-41,43,52-53,55,59H,12-18,21-26,37,42,44-45H2,1-11H3/b20-19+,28-27+,33-29-,34-30-,40-38+,41-39+,46-31+,47-32+,48-35-,49-36-
InChIKeyREMIIHDZKFPRJG-XVWNSADLSA-N
MW833.34 g/mol
LogP16.99
Rot. Bonds26

About [4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] (E)-octadec-9-enoate

[4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] (E)-octadec-9-enoate (PubChem CID 5319112) has the molecular formula C58H88O3 and a molecular weight of 833.34 g/mol. Its IUPAC name is [4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] (E)-octadec-9-enoate.

Molecular Properties

Compound Name[4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] (E)-octadec-9-enoate
PubChem CID5319112
Molecular FormulaC58H88O3
Molecular Weight833.34 g/mol
Exact Mass832.67
IUPAC Name[4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC1C=C(C)C(/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)C1
InChIInChI=1S/C58H88O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-37-56(60)61-53-43-51(7)55(58(10,11)45-53)41-39-49(5)36-30-34-47(3)32-28-27-31-46(2)33-29-35-48(4)38-40-54-50(6)42-52(59)44-57(54,8)9/h19-20,27-36,38-41,43,52-53,55,59H,12-18,21-26,37,42,44-45H2,1-11H3/b20-19+,28-27+,33-29-,34-30-,40-38+,41-39+,46-31+,47-32+,48-35-,49-36-
InChIKeyREMIIHDZKFPRJG-XVWNSADLSA-N
XLogP16.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.34
LogP ≤ 516.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] (E)-octadec-9-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] (E)-octadec-9-enoate?
The IUPAC name of [4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] (E)-octadec-9-enoate (CID 5319112) is [4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] (E)-octadec-9-enoate.
What is the SMILES notation for [4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] (E)-octadec-9-enoate?
The canonical SMILES for [4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OC1C=C(C)C(/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)C1.
What is the InChIKey of [4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] (E)-octadec-9-enoate?
The InChIKey is REMIIHDZKFPRJG-XVWNSADLSA-N. The full InChI is InChI=1S/C58H88O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-37-56(60)61-53-43-51(7)55(58(10,11)45-53)41-39-49(5)36-30-34-47(3)32-28-27-31-46(2)33-29-35-48(4)38-40-54-50(6)42-52(59)44-57(54,8)9/h19-20,27-36,38-41,43,52-53,55,59H,12-18,21-26,37,42,44-45H2,1-11H3/b20-19+,28-27+,33-29-,34-30-,40-38+,41-39+,46-31+,47-32+,48-35-,49-36-.
What are the key properties of [4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] (E)-octadec-9-enoate?
[4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] (E)-octadec-9-enoate has a molecular weight of 833.34 g/mol, XLogP of 16.99, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] (E)-octadec-9-enoate is sourced from PubChem (CID 5319112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).