[8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 26-hydroxyhexacosanoate

C51H92O4 — CID 85270950

IUPAC[8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 26-hydroxyhexacosanoate
SMILESCC(C)=CCCC(C)(O)C1CC=C(C)CCC=C(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCO)CCC=C(C)CC1
InChIInChI=1S/C51H92O4/c1-45(2)32-31-42-51(5,54)49-40-38-46(3)33-29-35-48(36-30-34-47(4)39-41-49)44-55-50(53)37-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28-43-52/h32-33,36,39,49,52,54H,6-31,34-35,37-38,40-44H2,1-5H3
InChIKeyDXZGWXQAVCCXML-UHFFFAOYSA-N
MW769.29 g/mol
LogP15.56
Rot. Bonds31

About [8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 26-hydroxyhexacosanoate

[8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 26-hydroxyhexacosanoate (PubChem CID 85270950) has the molecular formula C51H92O4 and a molecular weight of 769.29 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 26-hydroxyhexacosanoate.

Molecular Properties

Compound Name[8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 26-hydroxyhexacosanoate
PubChem CID85270950
Molecular FormulaC51H92O4
Molecular Weight769.29 g/mol
Exact Mass768.70
IUPAC Name[8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 26-hydroxyhexacosanoate
SMILESCC(C)=CCCC(C)(O)C1CC=C(C)CCC=C(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCO)CCC=C(C)CC1
InChIInChI=1S/C51H92O4/c1-45(2)32-31-42-51(5,54)49-40-38-46(3)33-29-35-48(36-30-34-47(4)39-41-49)44-55-50(53)37-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28-43-52/h32-33,36,39,49,52,54H,6-31,34-35,37-38,40-44H2,1-5H3
InChIKeyDXZGWXQAVCCXML-UHFFFAOYSA-N
XLogP15.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.29
LogP ≤ 515.56
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 26-hydroxyhexacosanoate?
The IUPAC name of [8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 26-hydroxyhexacosanoate (CID 85270950) is [8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 26-hydroxyhexacosanoate.
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 26-hydroxyhexacosanoate?
The canonical SMILES for [8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 26-hydroxyhexacosanoate is CC(C)=CCCC(C)(O)C1CC=C(C)CCC=C(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCO)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 26-hydroxyhexacosanoate?
The InChIKey is DXZGWXQAVCCXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H92O4/c1-45(2)32-31-42-51(5,54)49-40-38-46(3)33-29-35-48(36-30-34-47(4)39-41-49)44-55-50(53)37-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28-43-52/h32-33,36,39,49,52,54H,6-31,34-35,37-38,40-44H2,1-5H3.
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 26-hydroxyhexacosanoate?
[8-(2-hydroxy-6-methylhept-5-en-2-yl)-5,11-dimethylcyclotetradeca-1,5,11-trien-1-yl]methyl 26-hydroxyhexacosanoate has a molecular weight of 769.29 g/mol, XLogP of 15.56, 31 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 26-hydroxyhexacosanoate is sourced from PubChem (CID 85270950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).