4-(2-oxododecanoylamino)octanoic acid

C20H37NO4 — CID 85078532

IUPAC4-(2-oxododecanoylamino)octanoic acid
SMILESCCCCCCCCCCC(=O)C(=O)NC(CCCC)CCC(=O)O
InChIInChI=1S/C20H37NO4/c1-3-5-7-8-9-10-11-12-14-18(22)20(25)21-17(13-6-4-2)15-16-19(23)24/h17H,3-16H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyPZOQSLCSFUCLCY-UHFFFAOYSA-N
MW355.52 g/mol
LogP4.63
Rot. Bonds17

About 4-(2-oxododecanoylamino)octanoic acid

4-(2-oxododecanoylamino)octanoic acid (PubChem CID 85078532) has the molecular formula C20H37NO4 and a molecular weight of 355.52 g/mol. Its IUPAC name is 4-(2-oxododecanoylamino)octanoic acid.

Molecular Properties

Compound Name4-(2-oxododecanoylamino)octanoic acid
PubChem CID85078532
Molecular FormulaC20H37NO4
Molecular Weight355.52 g/mol
Exact Mass355.27
IUPAC Name4-(2-oxododecanoylamino)octanoic acid
SMILESCCCCCCCCCCC(=O)C(=O)NC(CCCC)CCC(=O)O
InChIInChI=1S/C20H37NO4/c1-3-5-7-8-9-10-11-12-14-18(22)20(25)21-17(13-6-4-2)15-16-19(23)24/h17H,3-16H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyPZOQSLCSFUCLCY-UHFFFAOYSA-N
XLogP4.63
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxododecanoylamino)octanoic acid?
The IUPAC name of 4-(2-oxododecanoylamino)octanoic acid (CID 85078532) is 4-(2-oxododecanoylamino)octanoic acid.
What is the SMILES notation for 4-(2-oxododecanoylamino)octanoic acid?
The canonical SMILES for 4-(2-oxododecanoylamino)octanoic acid is CCCCCCCCCCC(=O)C(=O)NC(CCCC)CCC(=O)O.
What is the InChIKey of 4-(2-oxododecanoylamino)octanoic acid?
The InChIKey is PZOQSLCSFUCLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO4/c1-3-5-7-8-9-10-11-12-14-18(22)20(25)21-17(13-6-4-2)15-16-19(23)24/h17H,3-16H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of 4-(2-oxododecanoylamino)octanoic acid?
4-(2-oxododecanoylamino)octanoic acid has a molecular weight of 355.52 g/mol, XLogP of 4.63, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxododecanoylamino)octanoic acid is sourced from PubChem (CID 85078532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).