28-icos-13-enoyloxyoctacosanoic acid

C48H92O4 — CID 166098257

IUPAC28-icos-13-enoyloxyoctacosanoic acid
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C48H92O4/c1-2-3-4-5-6-7-8-9-10-20-24-27-30-33-36-39-42-45-48(51)52-46-43-40-37-34-31-28-25-22-19-17-15-13-11-12-14-16-18-21-23-26-29-32-35-38-41-44-47(49)50/h7-8H,2-6,9-46H2,1H3,(H,49,50)
InChIKeyFVLWOOQSHYSQFZ-UHFFFAOYSA-N
MW733.26 g/mol
LogP16.57
Rot. Bonds45

About 28-icos-13-enoyloxyoctacosanoic acid

28-icos-13-enoyloxyoctacosanoic acid (PubChem CID 166098257) has the molecular formula C48H92O4 and a molecular weight of 733.26 g/mol. Its IUPAC name is 28-icos-13-enoyloxyoctacosanoic acid.

Molecular Properties

Compound Name28-icos-13-enoyloxyoctacosanoic acid
PubChem CID166098257
Molecular FormulaC48H92O4
Molecular Weight733.26 g/mol
Exact Mass732.70
IUPAC Name28-icos-13-enoyloxyoctacosanoic acid
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C48H92O4/c1-2-3-4-5-6-7-8-9-10-20-24-27-30-33-36-39-42-45-48(51)52-46-43-40-37-34-31-28-25-22-19-17-15-13-11-12-14-16-18-21-23-26-29-32-35-38-41-44-47(49)50/h7-8H,2-6,9-46H2,1H3,(H,49,50)
InChIKeyFVLWOOQSHYSQFZ-UHFFFAOYSA-N
XLogP16.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds45
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.26
LogP ≤ 516.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

17-docos-13-enoyloxyheptadecanoic acid
CID 166098020
27-tetracos-15-enoyloxyheptacosanoic acid
CID 166098088
27-octadec-9-enoyloxyheptacosanoic acid
CID 54307945
12-icos-13-enoyloxydodecanoic acid
CID 166098152
10-octadec-9-enoxy-10-oxodecanoic acid
CID 162351314
33-icos-13-enoyloxytritriacontanoic acid
CID 166098133
15-[(Z)-nonadec-10-enoyl]oxypentadecanoic acid
CID 171117672
dioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid)
CID 157244345
30-icos-13-enoyloxytriacontanoic acid
CID 166098023
(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate
CID 88508616
38-icos-13-enoyloxyoctatriacontanoic acid
CID 166097610
19-icos-11-enoyloxynonadecanoic acid
CID 170564328

Frequently Asked Questions

What is the IUPAC name of 28-icos-13-enoyloxyoctacosanoic acid?
The IUPAC name of 28-icos-13-enoyloxyoctacosanoic acid (CID 166098257) is 28-icos-13-enoyloxyoctacosanoic acid.
What is the SMILES notation for 28-icos-13-enoyloxyoctacosanoic acid?
The canonical SMILES for 28-icos-13-enoyloxyoctacosanoic acid is CCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 28-icos-13-enoyloxyoctacosanoic acid?
The InChIKey is FVLWOOQSHYSQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H92O4/c1-2-3-4-5-6-7-8-9-10-20-24-27-30-33-36-39-42-45-48(51)52-46-43-40-37-34-31-28-25-22-19-17-15-13-11-12-14-16-18-21-23-26-29-32-35-38-41-44-47(49)50/h7-8H,2-6,9-46H2,1H3,(H,49,50).
What are the key properties of 28-icos-13-enoyloxyoctacosanoic acid?
28-icos-13-enoyloxyoctacosanoic acid has a molecular weight of 733.26 g/mol, XLogP of 16.57, 45 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 28-icos-13-enoyloxyoctacosanoic acid is sourced from PubChem (CID 166098257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).