[(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)-hexadec-9-enoate

C56H84O2 — CID 163078512

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)-hexadec-9-enoate
SMILESCCCCCC/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/C56H84O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-37-54(57)58-51-43-50(7)53(56(10,11)44-51)41-39-48(5)35-28-33-46(3)31-26-25-30-45(2)32-27-34-47(4)38-40-52-49(6)36-29-42-55(52,8)9/h17-18,25-28,30-35,38-41,51H,12-16,19-24,29,36-37,42-44H2,1-11H3/b18-17-,26-25+,32-27+,33-28+,40-38+,41-39+,45-30+,46-31+,47-34+,48-35+/t51-/m1/s1
InChIKeyBPCXMAYEGVVXMK-IQLCJWNESA-N
MW789.29 g/mol
LogP17.38
Rot. Bonds24

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)-hexadec-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)-hexadec-9-enoate (PubChem CID 163078512) has the molecular formula C56H84O2 and a molecular weight of 789.29 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)-hexadec-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)-hexadec-9-enoate
PubChem CID163078512
Molecular FormulaC56H84O2
Molecular Weight789.29 g/mol
Exact Mass788.65
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)-hexadec-9-enoate
SMILESCCCCCC/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/C56H84O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-37-54(57)58-51-43-50(7)53(56(10,11)44-51)41-39-48(5)35-28-33-46(3)31-26-25-30-45(2)32-27-34-47(4)38-40-52-49(6)36-29-42-55(52,8)9/h17-18,25-28,30-35,38-41,51H,12-16,19-24,29,36-37,42-44H2,1-11H3/b18-17-,26-25+,32-27+,33-28+,40-38+,41-39+,45-30+,46-31+,47-34+,48-35+/t51-/m1/s1
InChIKeyBPCXMAYEGVVXMK-IQLCJWNESA-N
XLogP17.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.29
LogP ≤ 517.38
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)-hexadec-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)-hexadec-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)-hexadec-9-enoate (CID 163078512) 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)-hexadec-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)-hexadec-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)-hexadec-9-enoate is CCCCCC/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)-hexadec-9-enoate?
The InChIKey is BPCXMAYEGVVXMK-IQLCJWNESA-N. The full InChI is InChI=1S/C56H84O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-37-54(57)58-51-43-50(7)53(56(10,11)44-51)41-39-48(5)35-28-33-46(3)31-26-25-30-45(2)32-27-34-47(4)38-40-52-49(6)36-29-42-55(52,8)9/h17-18,25-28,30-35,38-41,51H,12-16,19-24,29,36-37,42-44H2,1-11H3/b18-17-,26-25+,32-27+,33-28+,40-38+,41-39+,45-30+,46-31+,47-34+,48-35+/t51-/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)-hexadec-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)-hexadec-9-enoate has a molecular weight of 789.29 g/mol, XLogP of 17.38, 24 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)-hexadec-9-enoate is sourced from PubChem (CID 163078512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).