10-octadec-9-enoxy-10-oxodecanoic acid

C28H52O4 — CID 162351314

IUPAC10-octadec-9-enoxy-10-oxodecanoic acid
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)CCCCCCCCC(=O)O
InChIInChI=1S/C28H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26-32-28(31)25-22-19-16-15-18-21-24-27(29)30/h9-10H,2-8,11-26H2,1H3,(H,29,30)
InChIKeyHVWUHKMJFUCWAV-UHFFFAOYSA-N
MW452.72 g/mol
LogP8.77
Rot. Bonds25

About 10-octadec-9-enoxy-10-oxodecanoic acid

10-octadec-9-enoxy-10-oxodecanoic acid (PubChem CID 162351314) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is 10-octadec-9-enoxy-10-oxodecanoic acid.

Molecular Properties

Compound Name10-octadec-9-enoxy-10-oxodecanoic acid
PubChem CID162351314
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Name10-octadec-9-enoxy-10-oxodecanoic acid
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)CCCCCCCCC(=O)O
InChIInChI=1S/C28H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26-32-28(31)25-22-19-16-15-18-21-24-27(29)30/h9-10H,2-8,11-26H2,1H3,(H,29,30)
InChIKeyHVWUHKMJFUCWAV-UHFFFAOYSA-N
XLogP8.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.77
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
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 10-octadec-9-enoxy-10-oxodecanoic acid?
The IUPAC name of 10-octadec-9-enoxy-10-oxodecanoic acid (CID 162351314) is 10-octadec-9-enoxy-10-oxodecanoic acid.
What is the SMILES notation for 10-octadec-9-enoxy-10-oxodecanoic acid?
The canonical SMILES for 10-octadec-9-enoxy-10-oxodecanoic acid is CCCCCCCCC=CCCCCCCCCOC(=O)CCCCCCCCC(=O)O.
What is the InChIKey of 10-octadec-9-enoxy-10-oxodecanoic acid?
The InChIKey is HVWUHKMJFUCWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26-32-28(31)25-22-19-16-15-18-21-24-27(29)30/h9-10H,2-8,11-26H2,1H3,(H,29,30).
What are the key properties of 10-octadec-9-enoxy-10-oxodecanoic acid?
10-octadec-9-enoxy-10-oxodecanoic acid has a molecular weight of 452.72 g/mol, XLogP of 8.77, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-octadec-9-enoxy-10-oxodecanoic acid is sourced from PubChem (CID 162351314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).