17-docos-13-enoyloxyheptadecanoic acid

C39H74O4 — CID 166098020

IUPAC17-docos-13-enoyloxyheptadecanoic acid
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C39H74O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-36-39(42)43-37-34-31-28-25-22-19-16-15-17-20-23-26-29-32-35-38(40)41/h9-10H,2-8,11-37H2,1H3,(H,40,41)
InChIKeySDOKLDFNEOHCIO-UHFFFAOYSA-N
MW607.02 g/mol
LogP13.06
Rot. Bonds36

About 17-docos-13-enoyloxyheptadecanoic acid

17-docos-13-enoyloxyheptadecanoic acid (PubChem CID 166098020) has the molecular formula C39H74O4 and a molecular weight of 607.02 g/mol. Its IUPAC name is 17-docos-13-enoyloxyheptadecanoic acid.

Molecular Properties

Compound Name17-docos-13-enoyloxyheptadecanoic acid
PubChem CID166098020
Molecular FormulaC39H74O4
Molecular Weight607.02 g/mol
Exact Mass606.56
IUPAC Name17-docos-13-enoyloxyheptadecanoic acid
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C39H74O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-36-39(42)43-37-34-31-28-25-22-19-16-15-17-20-23-26-29-32-35-38(40)41/h9-10H,2-8,11-37H2,1H3,(H,40,41)
InChIKeySDOKLDFNEOHCIO-UHFFFAOYSA-N
XLogP13.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.02
LogP ≤ 513.06
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

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
28-icos-13-enoyloxyoctacosanoic acid
CID 166098257
19-icos-11-enoyloxynonadecanoic acid
CID 170564328

Frequently Asked Questions

What is the IUPAC name of 17-docos-13-enoyloxyheptadecanoic acid?
The IUPAC name of 17-docos-13-enoyloxyheptadecanoic acid (CID 166098020) is 17-docos-13-enoyloxyheptadecanoic acid.
What is the SMILES notation for 17-docos-13-enoyloxyheptadecanoic acid?
The canonical SMILES for 17-docos-13-enoyloxyheptadecanoic acid is CCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 17-docos-13-enoyloxyheptadecanoic acid?
The InChIKey is SDOKLDFNEOHCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-36-39(42)43-37-34-31-28-25-22-19-16-15-17-20-23-26-29-32-35-38(40)41/h9-10H,2-8,11-37H2,1H3,(H,40,41).
What are the key properties of 17-docos-13-enoyloxyheptadecanoic acid?
17-docos-13-enoyloxyheptadecanoic acid has a molecular weight of 607.02 g/mol, XLogP of 13.06, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-docos-13-enoyloxyheptadecanoic acid is sourced from PubChem (CID 166098020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).