4-octadec-2-enoxy-4-oxobutanoic acid

C22H40O4 — CID 54223186

IUPAC4-octadec-2-enoxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCC=CCOC(=O)CCC(=O)O
InChIInChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24/h16-17H,2-15,18-20H2,1H3,(H,23,24)
InChIKeyQEAXNXTXMCXLKK-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.43
Rot. Bonds19

About 4-octadec-2-enoxy-4-oxobutanoic acid

4-octadec-2-enoxy-4-oxobutanoic acid (PubChem CID 54223186) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 4-octadec-2-enoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-octadec-2-enoxy-4-oxobutanoic acid
PubChem CID54223186
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name4-octadec-2-enoxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCC=CCOC(=O)CCC(=O)O
InChIInChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24/h16-17H,2-15,18-20H2,1H3,(H,23,24)
InChIKeyQEAXNXTXMCXLKK-UHFFFAOYSA-N
XLogP6.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.43
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

bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
7-[(Z)-non-2-enoxy]-7-oxoheptanoic acid
CID 155235780
[(Z)-non-2-enyl] octanoate;octanoic acid
CID 175155639
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(E)-dec-2-enyl] butanoate
CID 91749795
[(Z)-non-2-enyl] decanoate
CID 88564768
1-O-[(E)-dec-4-enyl] 4-O-[(E)-dodec-2-enyl] butanedioate
CID 91715869
4-(3-octadec-9-enoyloxypropoxy)-4-oxobutanoic acid
CID 91410857
[(E)-non-2-enyl] 4-bromobutanoate
CID 156692547
[(E)-hex-2-enyl] hexacosanoate
CID 102118773
ethyl octadec-9-enoate;octadec-9-enoic acid
CID 173380169

Frequently Asked Questions

What is the IUPAC name of 4-octadec-2-enoxy-4-oxobutanoic acid?
The IUPAC name of 4-octadec-2-enoxy-4-oxobutanoic acid (CID 54223186) is 4-octadec-2-enoxy-4-oxobutanoic acid.
What is the SMILES notation for 4-octadec-2-enoxy-4-oxobutanoic acid?
The canonical SMILES for 4-octadec-2-enoxy-4-oxobutanoic acid is CCCCCCCCCCCCCCCC=CCOC(=O)CCC(=O)O.
What is the InChIKey of 4-octadec-2-enoxy-4-oxobutanoic acid?
The InChIKey is QEAXNXTXMCXLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24/h16-17H,2-15,18-20H2,1H3,(H,23,24).
What are the key properties of 4-octadec-2-enoxy-4-oxobutanoic acid?
4-octadec-2-enoxy-4-oxobutanoic acid has a molecular weight of 368.56 g/mol, XLogP of 6.43, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadec-2-enoxy-4-oxobutanoic acid is sourced from PubChem (CID 54223186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).