[(1Z,5Z,11E)-8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 30-hydroxytriacontanoate

C55H100O4 — CID 11803581

IUPAC[(1Z,5Z,11E)-8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 30-hydroxytriacontanoate
SMILESCC(C)=CCCC(C)(O)C1C/C=C(/C)CC/C=C(\COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)CC/C=C(\C)CC1
InChIInChI=1S/C55H100O4/c1-49(2)36-35-46-55(5,58)53-44-42-50(3)37-33-39-52(40-34-38-51(4)43-45-53)48-59-54(57)41-31-29-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47-56/h36-37,40,43,53,56,58H,6-35,38-39,41-42,44-48H2,1-5H3/b50-37+,51-43-,52-40-
InChIKeyOTGLWGAOTCAHAB-OKNLVMHISA-N
MW825.40 g/mol
LogP17.12
Rot. Bonds35

About [(1Z,5Z,11E)-8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 30-hydroxytriacontanoate

[(1Z,5Z,11E)-8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 30-hydroxytriacontanoate (PubChem CID 11803581) has the molecular formula C55H100O4 and a molecular weight of 825.40 g/mol. Its IUPAC name is [(1Z,5Z,11E)-8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 30-hydroxytriacontanoate.

Molecular Properties

Compound Name[(1Z,5Z,11E)-8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 30-hydroxytriacontanoate
PubChem CID11803581
Molecular FormulaC55H100O4
Molecular Weight825.40 g/mol
Exact Mass824.76
IUPAC Name[(1Z,5Z,11E)-8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 30-hydroxytriacontanoate
SMILESCC(C)=CCCC(C)(O)C1C/C=C(/C)CC/C=C(\COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)CC/C=C(\C)CC1
InChIInChI=1S/C55H100O4/c1-49(2)36-35-46-55(5,58)53-44-42-50(3)37-33-39-52(40-34-38-51(4)43-45-53)48-59-54(57)41-31-29-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47-56/h36-37,40,43,53,56,58H,6-35,38-39,41-42,44-48H2,1-5H3/b50-37+,51-43-,52-40-
InChIKeyOTGLWGAOTCAHAB-OKNLVMHISA-N
XLogP17.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.40
LogP ≤ 517.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1Z,5Z,11E)-8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 30-hydroxytriacontanoate?
The IUPAC name of [(1Z,5Z,11E)-8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 30-hydroxytriacontanoate (CID 11803581) is [(1Z,5Z,11E)-8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 30-hydroxytriacontanoate.
What is the SMILES notation for [(1Z,5Z,11E)-8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 30-hydroxytriacontanoate?
The canonical SMILES for [(1Z,5Z,11E)-8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 30-hydroxytriacontanoate is CC(C)=CCCC(C)(O)C1C/C=C(/C)CC/C=C(\COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)CC/C=C(\C)CC1.
What is the InChIKey of [(1Z,5Z,11E)-8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 30-hydroxytriacontanoate?
The InChIKey is OTGLWGAOTCAHAB-OKNLVMHISA-N. The full InChI is InChI=1S/C55H100O4/c1-49(2)36-35-46-55(5,58)53-44-42-50(3)37-33-39-52(40-34-38-51(4)43-45-53)48-59-54(57)41-31-29-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47-56/h36-37,40,43,53,56,58H,6-35,38-39,41-42,44-48H2,1-5H3/b50-37+,51-43-,52-40-.
What are the key properties of [(1Z,5Z,11E)-8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 30-hydroxytriacontanoate?
[(1Z,5Z,11E)-8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 30-hydroxytriacontanoate has a molecular weight of 825.40 g/mol, XLogP of 17.12, 35 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,5Z,11E)-8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 30-hydroxytriacontanoate is sourced from PubChem (CID 11803581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).