27-tetracos-15-enoyloxyheptacosanoic acid

C51H98O4 — CID 166098088

IUPAC27-tetracos-15-enoyloxyheptacosanoic acid
SMILESCCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C51H98O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-21-24-27-30-33-36-39-42-45-48-51(54)55-49-46-43-40-37-34-31-28-25-22-19-16-14-13-15-18-20-23-26-29-32-35-38-41-44-47-50(52)53/h9-10H,2-8,11-49H2,1H3,(H,52,53)
InChIKeyXNFLBGIGAGNDAN-UHFFFAOYSA-N
MW775.34 g/mol
LogP17.74
Rot. Bonds48

About 27-tetracos-15-enoyloxyheptacosanoic acid

27-tetracos-15-enoyloxyheptacosanoic acid (PubChem CID 166098088) has the molecular formula C51H98O4 and a molecular weight of 775.34 g/mol. Its IUPAC name is 27-tetracos-15-enoyloxyheptacosanoic acid.

Molecular Properties

Compound Name27-tetracos-15-enoyloxyheptacosanoic acid
PubChem CID166098088
Molecular FormulaC51H98O4
Molecular Weight775.34 g/mol
Exact Mass774.75
IUPAC Name27-tetracos-15-enoyloxyheptacosanoic acid
SMILESCCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C51H98O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-21-24-27-30-33-36-39-42-45-48-51(54)55-49-46-43-40-37-34-31-28-25-22-19-16-14-13-15-18-20-23-26-29-32-35-38-41-44-47-50(52)53/h9-10H,2-8,11-49H2,1H3,(H,52,53)
InChIKeyXNFLBGIGAGNDAN-UHFFFAOYSA-N
XLogP17.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds48
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.34
LogP ≤ 517.74
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-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
28-icos-13-enoyloxyoctacosanoic acid
CID 166098257
19-icos-11-enoyloxynonadecanoic acid
CID 170564328

Frequently Asked Questions

What is the IUPAC name of 27-tetracos-15-enoyloxyheptacosanoic acid?
The IUPAC name of 27-tetracos-15-enoyloxyheptacosanoic acid (CID 166098088) is 27-tetracos-15-enoyloxyheptacosanoic acid.
What is the SMILES notation for 27-tetracos-15-enoyloxyheptacosanoic acid?
The canonical SMILES for 27-tetracos-15-enoyloxyheptacosanoic acid is CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 27-tetracos-15-enoyloxyheptacosanoic acid?
The InChIKey is XNFLBGIGAGNDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H98O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-21-24-27-30-33-36-39-42-45-48-51(54)55-49-46-43-40-37-34-31-28-25-22-19-16-14-13-15-18-20-23-26-29-32-35-38-41-44-47-50(52)53/h9-10H,2-8,11-49H2,1H3,(H,52,53).
What are the key properties of 27-tetracos-15-enoyloxyheptacosanoic acid?
27-tetracos-15-enoyloxyheptacosanoic acid has a molecular weight of 775.34 g/mol, XLogP of 17.74, 48 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 27-tetracos-15-enoyloxyheptacosanoic acid is sourced from PubChem (CID 166098088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).