27-octadec-9-enoyloxyheptacosanoic acid

C45H86O4 — CID 54307945

IUPAC27-octadec-9-enoyloxyheptacosanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C45H86O4/c1-2-3-4-5-6-7-8-9-20-24-27-30-33-36-39-42-45(48)49-43-40-37-34-31-28-25-22-19-17-15-13-11-10-12-14-16-18-21-23-26-29-32-35-38-41-44(46)47/h9,20H,2-8,10-19,21-43H2,1H3,(H,46,47)
InChIKeySIVWGIIRWWLTBS-UHFFFAOYSA-N
MW691.18 g/mol
LogP15.40
Rot. Bonds42

About 27-octadec-9-enoyloxyheptacosanoic acid

27-octadec-9-enoyloxyheptacosanoic acid (PubChem CID 54307945) has the molecular formula C45H86O4 and a molecular weight of 691.18 g/mol. Its IUPAC name is 27-octadec-9-enoyloxyheptacosanoic acid.

Molecular Properties

Compound Name27-octadec-9-enoyloxyheptacosanoic acid
PubChem CID54307945
Molecular FormulaC45H86O4
Molecular Weight691.18 g/mol
Exact Mass690.65
IUPAC Name27-octadec-9-enoyloxyheptacosanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C45H86O4/c1-2-3-4-5-6-7-8-9-20-24-27-30-33-36-39-42-45(48)49-43-40-37-34-31-28-25-22-19-17-15-13-11-10-12-14-16-18-21-23-26-29-32-35-38-41-44(46)47/h9,20H,2-8,10-19,21-43H2,1H3,(H,46,47)
InChIKeySIVWGIIRWWLTBS-UHFFFAOYSA-N
XLogP15.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.18
LogP ≤ 515.40
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
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-octadec-9-enoyloxyheptacosanoic acid?
The IUPAC name of 27-octadec-9-enoyloxyheptacosanoic acid (CID 54307945) is 27-octadec-9-enoyloxyheptacosanoic acid.
What is the SMILES notation for 27-octadec-9-enoyloxyheptacosanoic acid?
The canonical SMILES for 27-octadec-9-enoyloxyheptacosanoic acid is CCCCCCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 27-octadec-9-enoyloxyheptacosanoic acid?
The InChIKey is SIVWGIIRWWLTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H86O4/c1-2-3-4-5-6-7-8-9-20-24-27-30-33-36-39-42-45(48)49-43-40-37-34-31-28-25-22-19-17-15-13-11-10-12-14-16-18-21-23-26-29-32-35-38-41-44(46)47/h9,20H,2-8,10-19,21-43H2,1H3,(H,46,47).
What are the key properties of 27-octadec-9-enoyloxyheptacosanoic acid?
27-octadec-9-enoyloxyheptacosanoic acid has a molecular weight of 691.18 g/mol, XLogP of 15.40, 42 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 27-octadec-9-enoyloxyheptacosanoic acid is sourced from PubChem (CID 54307945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).