[8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 28-hydroxyoctacosanoate

C53H96O4 — CID 85220854

IUPAC[8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 28-hydroxyoctacosanoate
SMILESCC(C)=CCCC(C)(O)C1CC=C(C)CCC=C(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCO)CCC=C(C)CC1
InChIInChI=1S/C53H96O4/c1-47(2)34-33-44-53(5,56)51-42-40-48(3)35-31-37-50(38-32-36-49(4)41-43-51)46-57-52(55)39-29-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28-30-45-54/h34-35,38,41,51,54,56H,6-33,36-37,39-40,42-46H2,1-5H3
InChIKeyOYBNCCXUSBAENT-UHFFFAOYSA-N
MW797.35 g/mol
LogP16.34
Rot. Bonds33

About [8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 28-hydroxyoctacosanoate

[8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 28-hydroxyoctacosanoate (PubChem CID 85220854) has the molecular formula C53H96O4 and a molecular weight of 797.35 g/mol. Its IUPAC name is [8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 28-hydroxyoctacosanoate.

Molecular Properties

Compound Name[8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 28-hydroxyoctacosanoate
PubChem CID85220854
Molecular FormulaC53H96O4
Molecular Weight797.35 g/mol
Exact Mass796.73
IUPAC Name[8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 28-hydroxyoctacosanoate
SMILESCC(C)=CCCC(C)(O)C1CC=C(C)CCC=C(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCO)CCC=C(C)CC1
InChIInChI=1S/C53H96O4/c1-47(2)34-33-44-53(5,56)51-42-40-48(3)35-31-37-50(38-32-36-49(4)41-43-51)46-57-52(55)39-29-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28-30-45-54/h34-35,38,41,51,54,56H,6-33,36-37,39-40,42-46H2,1-5H3
InChIKeyOYBNCCXUSBAENT-UHFFFAOYSA-N
XLogP16.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.35
LogP ≤ 516.34
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 [8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 28-hydroxyoctacosanoate?
The IUPAC name of [8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 28-hydroxyoctacosanoate (CID 85220854) is [8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 28-hydroxyoctacosanoate.
What is the SMILES notation for [8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 28-hydroxyoctacosanoate?
The canonical SMILES for [8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 28-hydroxyoctacosanoate is CC(C)=CCCC(C)(O)C1CC=C(C)CCC=C(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCO)CCC=C(C)CC1.
What is the InChIKey of [8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 28-hydroxyoctacosanoate?
The InChIKey is OYBNCCXUSBAENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H96O4/c1-47(2)34-33-44-53(5,56)51-42-40-48(3)35-31-37-50(38-32-36-49(4)41-43-51)46-57-52(55)39-29-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28-30-45-54/h34-35,38,41,51,54,56H,6-33,36-37,39-40,42-46H2,1-5H3.
What are the key properties of [8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 28-hydroxyoctacosanoate?
[8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 28-hydroxyoctacosanoate has a molecular weight of 797.35 g/mol, XLogP of 16.34, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 28-hydroxyoctacosanoate is sourced from PubChem (CID 85220854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).