4-methyl-2-(octadeca-9,12-dienoylamino)pentanoic acid

C24H43NO3 — CID 72996889

IUPAC4-methyl-2-(octadeca-9,12-dienoylamino)pentanoic acid
SMILESCCCCCC=CCC=CCCCCCCCC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h8-9,11-12,21-22H,4-7,10,13-20H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyCICRQSYFFGMUEH-UHFFFAOYSA-N
MW393.61 g/mol
LogP6.42
Rot. Bonds18

About 4-methyl-2-(octadeca-9,12-dienoylamino)pentanoic acid

4-methyl-2-(octadeca-9,12-dienoylamino)pentanoic acid (PubChem CID 72996889) has the molecular formula C24H43NO3 and a molecular weight of 393.61 g/mol. Its IUPAC name is 4-methyl-2-(octadeca-9,12-dienoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(octadeca-9,12-dienoylamino)pentanoic acid
PubChem CID72996889
Molecular FormulaC24H43NO3
Molecular Weight393.61 g/mol
Exact Mass393.32
IUPAC Name4-methyl-2-(octadeca-9,12-dienoylamino)pentanoic acid
SMILESCCCCCC=CCC=CCCCCCCCC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h8-9,11-12,21-22H,4-7,10,13-20H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyCICRQSYFFGMUEH-UHFFFAOYSA-N
XLogP6.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.61
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(octadeca-9,12-dienoylamino)pentanoic acid?
The IUPAC name of 4-methyl-2-(octadeca-9,12-dienoylamino)pentanoic acid (CID 72996889) is 4-methyl-2-(octadeca-9,12-dienoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(octadeca-9,12-dienoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-2-(octadeca-9,12-dienoylamino)pentanoic acid is CCCCCC=CCC=CCCCCCCCC(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-(octadeca-9,12-dienoylamino)pentanoic acid?
The InChIKey is CICRQSYFFGMUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h8-9,11-12,21-22H,4-7,10,13-20H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 4-methyl-2-(octadeca-9,12-dienoylamino)pentanoic acid?
4-methyl-2-(octadeca-9,12-dienoylamino)pentanoic acid has a molecular weight of 393.61 g/mol, XLogP of 6.42, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(octadeca-9,12-dienoylamino)pentanoic acid is sourced from PubChem (CID 72996889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).