4-(3-octadec-9-enoyloxypropoxy)-4-oxobutanoic acid

C25H44O6 — CID 91410857

IUPAC4-(3-octadec-9-enoyloxypropoxy)-4-oxobutanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCCOC(=O)CCC(=O)O
InChIInChI=1S/C25H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(28)30-21-17-22-31-25(29)20-19-23(26)27/h9-10H,2-8,11-22H2,1H3,(H,26,27)
InChIKeyLIEDZTOMQWGTFL-UHFFFAOYSA-N
MW440.62 g/mol
LogP6.37
Rot. Bonds22

About 4-(3-octadec-9-enoyloxypropoxy)-4-oxobutanoic acid

4-(3-octadec-9-enoyloxypropoxy)-4-oxobutanoic acid (PubChem CID 91410857) has the molecular formula C25H44O6 and a molecular weight of 440.62 g/mol. Its IUPAC name is 4-(3-octadec-9-enoyloxypropoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-octadec-9-enoyloxypropoxy)-4-oxobutanoic acid
PubChem CID91410857
Molecular FormulaC25H44O6
Molecular Weight440.62 g/mol
Exact Mass440.31
IUPAC Name4-(3-octadec-9-enoyloxypropoxy)-4-oxobutanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCCOC(=O)CCC(=O)O
InChIInChI=1S/C25H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(28)30-21-17-22-31-25(29)20-19-23(26)27/h9-10H,2-8,11-22H2,1H3,(H,26,27)
InChIKeyLIEDZTOMQWGTFL-UHFFFAOYSA-N
XLogP6.37
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
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

Frequently Asked Questions

What is the IUPAC name of 4-(3-octadec-9-enoyloxypropoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(3-octadec-9-enoyloxypropoxy)-4-oxobutanoic acid (CID 91410857) is 4-(3-octadec-9-enoyloxypropoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-octadec-9-enoyloxypropoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-octadec-9-enoyloxypropoxy)-4-oxobutanoic acid is CCCCCCCCC=CCCCCCCCC(=O)OCCCOC(=O)CCC(=O)O.
What is the InChIKey of 4-(3-octadec-9-enoyloxypropoxy)-4-oxobutanoic acid?
The InChIKey is LIEDZTOMQWGTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(28)30-21-17-22-31-25(29)20-19-23(26)27/h9-10H,2-8,11-22H2,1H3,(H,26,27).
What are the key properties of 4-(3-octadec-9-enoyloxypropoxy)-4-oxobutanoic acid?
4-(3-octadec-9-enoyloxypropoxy)-4-oxobutanoic acid has a molecular weight of 440.62 g/mol, XLogP of 6.37, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-octadec-9-enoyloxypropoxy)-4-oxobutanoic acid is sourced from PubChem (CID 91410857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).