33-icos-13-enoyloxytritriacontanoic acid

C53H102O4 — CID 166098133

IUPAC33-icos-13-enoyloxytritriacontanoic acid
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C53H102O4/c1-2-3-4-5-6-7-8-9-10-25-29-32-35-38-41-44-47-50-53(56)57-51-48-45-42-39-36-33-30-27-24-22-20-18-16-14-12-11-13-15-17-19-21-23-26-28-31-34-37-40-43-46-49-52(54)55/h7-8H,2-6,9-51H2,1H3,(H,54,55)
InChIKeyNHQAJGMNJOEKNH-UHFFFAOYSA-N
MW803.39 g/mol
LogP18.52
Rot. Bonds50

About 33-icos-13-enoyloxytritriacontanoic acid

33-icos-13-enoyloxytritriacontanoic acid (PubChem CID 166098133) has the molecular formula C53H102O4 and a molecular weight of 803.39 g/mol. Its IUPAC name is 33-icos-13-enoyloxytritriacontanoic acid.

Molecular Properties

Compound Name33-icos-13-enoyloxytritriacontanoic acid
PubChem CID166098133
Molecular FormulaC53H102O4
Molecular Weight803.39 g/mol
Exact Mass802.78
IUPAC Name33-icos-13-enoyloxytritriacontanoic acid
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C53H102O4/c1-2-3-4-5-6-7-8-9-10-25-29-32-35-38-41-44-47-50-53(56)57-51-48-45-42-39-36-33-30-27-24-22-20-18-16-14-12-11-13-15-17-19-21-23-26-28-31-34-37-40-43-46-49-52(54)55/h7-8H,2-6,9-51H2,1H3,(H,54,55)
InChIKeyNHQAJGMNJOEKNH-UHFFFAOYSA-N
XLogP18.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds50
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.39
LogP ≤ 518.52
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
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 33-icos-13-enoyloxytritriacontanoic acid?
The IUPAC name of 33-icos-13-enoyloxytritriacontanoic acid (CID 166098133) is 33-icos-13-enoyloxytritriacontanoic acid.
What is the SMILES notation for 33-icos-13-enoyloxytritriacontanoic acid?
The canonical SMILES for 33-icos-13-enoyloxytritriacontanoic acid is CCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 33-icos-13-enoyloxytritriacontanoic acid?
The InChIKey is NHQAJGMNJOEKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H102O4/c1-2-3-4-5-6-7-8-9-10-25-29-32-35-38-41-44-47-50-53(56)57-51-48-45-42-39-36-33-30-27-24-22-20-18-16-14-12-11-13-15-17-19-21-23-26-28-31-34-37-40-43-46-49-52(54)55/h7-8H,2-6,9-51H2,1H3,(H,54,55).
What are the key properties of 33-icos-13-enoyloxytritriacontanoic acid?
33-icos-13-enoyloxytritriacontanoic acid has a molecular weight of 803.39 g/mol, XLogP of 18.52, 50 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 33-icos-13-enoyloxytritriacontanoic acid is sourced from PubChem (CID 166098133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).