3-hydroxy-3-(octadec-1-enylcarbamoyl)-4-oxopentanoic acid

C24H43NO5 — CID 139889183

IUPAC3-hydroxy-3-(octadec-1-enylcarbamoyl)-4-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCC=CNC(=O)C(O)(CC(=O)O)C(C)=O
InChIInChI=1S/C24H43NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-23(29)24(30,21(2)26)20-22(27)28/h18-19,30H,3-17,20H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyKOYSVWWLYQVOGY-UHFFFAOYSA-N
MW425.61 g/mol
LogP5.28
Rot. Bonds20

About 3-hydroxy-3-(octadec-1-enylcarbamoyl)-4-oxopentanoic acid

3-hydroxy-3-(octadec-1-enylcarbamoyl)-4-oxopentanoic acid (PubChem CID 139889183) has the molecular formula C24H43NO5 and a molecular weight of 425.61 g/mol. Its IUPAC name is 3-hydroxy-3-(octadec-1-enylcarbamoyl)-4-oxopentanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-(octadec-1-enylcarbamoyl)-4-oxopentanoic acid
PubChem CID139889183
Molecular FormulaC24H43NO5
Molecular Weight425.61 g/mol
Exact Mass425.31
IUPAC Name3-hydroxy-3-(octadec-1-enylcarbamoyl)-4-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCC=CNC(=O)C(O)(CC(=O)O)C(C)=O
InChIInChI=1S/C24H43NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-23(29)24(30,21(2)26)20-22(27)28/h18-19,30H,3-17,20H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyKOYSVWWLYQVOGY-UHFFFAOYSA-N
XLogP5.28
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(octadec-1-enylcarbamoyl)-4-oxopentanoic acid?
The IUPAC name of 3-hydroxy-3-(octadec-1-enylcarbamoyl)-4-oxopentanoic acid (CID 139889183) is 3-hydroxy-3-(octadec-1-enylcarbamoyl)-4-oxopentanoic acid.
What is the SMILES notation for 3-hydroxy-3-(octadec-1-enylcarbamoyl)-4-oxopentanoic acid?
The canonical SMILES for 3-hydroxy-3-(octadec-1-enylcarbamoyl)-4-oxopentanoic acid is CCCCCCCCCCCCCCCCC=CNC(=O)C(O)(CC(=O)O)C(C)=O.
What is the InChIKey of 3-hydroxy-3-(octadec-1-enylcarbamoyl)-4-oxopentanoic acid?
The InChIKey is KOYSVWWLYQVOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-23(29)24(30,21(2)26)20-22(27)28/h18-19,30H,3-17,20H2,1-2H3,(H,25,29)(H,27,28).
What are the key properties of 3-hydroxy-3-(octadec-1-enylcarbamoyl)-4-oxopentanoic acid?
3-hydroxy-3-(octadec-1-enylcarbamoyl)-4-oxopentanoic acid has a molecular weight of 425.61 g/mol, XLogP of 5.28, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(octadec-1-enylcarbamoyl)-4-oxopentanoic acid is sourced from PubChem (CID 139889183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).