[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate

C58H88O2 — CID 162885861

IUPAC[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1CC(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)CCCC2(C)C)C(C)(C)C1
InChIInChI=1S/C58H88O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-39-56(59)60-53-45-52(7)55(58(10,11)46-53)43-41-50(5)37-30-35-48(3)33-28-27-32-47(2)34-29-36-49(4)40-42-54-51(6)38-31-44-57(54,8)9/h19-20,27-30,32-37,40-43,53H,12-18,21-26,31,38-39,44-46H2,1-11H3/b20-19-,28-27+,34-29+,35-30+,42-40+,43-41+,47-32+,48-33+,49-36+,50-37+/t53-/m1/s1
InChIKeyQAOOANGNCMDMQG-GIVWXHECSA-N
MW817.34 g/mol
LogP18.17
Rot. Bonds26

About [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate

[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate (PubChem CID 162885861) has the molecular formula C58H88O2 and a molecular weight of 817.34 g/mol. Its IUPAC name is [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate
PubChem CID162885861
Molecular FormulaC58H88O2
Molecular Weight817.34 g/mol
Exact Mass816.68
IUPAC Name[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1CC(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)CCCC2(C)C)C(C)(C)C1
InChIInChI=1S/C58H88O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-39-56(59)60-53-45-52(7)55(58(10,11)46-53)43-41-50(5)37-30-35-48(3)33-28-27-32-47(2)34-29-36-49(4)40-42-54-51(6)38-31-44-57(54,8)9/h19-20,27-30,32-37,40-43,53H,12-18,21-26,31,38-39,44-46H2,1-11H3/b20-19-,28-27+,34-29+,35-30+,42-40+,43-41+,47-32+,48-33+,49-36+,50-37+/t53-/m1/s1
InChIKeyQAOOANGNCMDMQG-GIVWXHECSA-N
XLogP18.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.34
LogP ≤ 518.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate?
The IUPAC name of [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate (CID 162885861) is [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1CC(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)CCCC2(C)C)C(C)(C)C1.
What is the InChIKey of [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate?
The InChIKey is QAOOANGNCMDMQG-GIVWXHECSA-N. The full InChI is InChI=1S/C58H88O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-39-56(59)60-53-45-52(7)55(58(10,11)46-53)43-41-50(5)37-30-35-48(3)33-28-27-32-47(2)34-29-36-49(4)40-42-54-51(6)38-31-44-57(54,8)9/h19-20,27-30,32-37,40-43,53H,12-18,21-26,31,38-39,44-46H2,1-11H3/b20-19-,28-27+,34-29+,35-30+,42-40+,43-41+,47-32+,48-33+,49-36+,50-37+/t53-/m1/s1.
What are the key properties of [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate?
[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate has a molecular weight of 817.34 g/mol, XLogP of 18.17, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 162885861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).