4-(octylamino)-4-oxobutanoic acid

C12H23NO3 — CID 2063455

IUPAC4-(octylamino)-4-oxobutanoic acid
SMILESCCCCCCCCNC(=O)CCC(=O)O
InChIInChI=1S/C12H23NO3/c1-2-3-4-5-6-7-10-13-11(14)8-9-12(15)16/h2-10H2,1H3,(H,13,14)(H,15,16)
InChIKeyIAKYFTBRFFARTK-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.33
Rot. Bonds10

About 4-(octylamino)-4-oxobutanoic acid

4-(octylamino)-4-oxobutanoic acid (PubChem CID 2063455) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-(octylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(octylamino)-4-oxobutanoic acid
PubChem CID2063455
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name4-(octylamino)-4-oxobutanoic acid
SMILESCCCCCCCCNC(=O)CCC(=O)O
InChIInChI=1S/C12H23NO3/c1-2-3-4-5-6-7-10-13-11(14)8-9-12(15)16/h2-10H2,1H3,(H,13,14)(H,15,16)
InChIKeyIAKYFTBRFFARTK-UHFFFAOYSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(octylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(octylamino)-4-oxobutanoic acid (CID 2063455) is 4-(octylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(octylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(octylamino)-4-oxobutanoic acid is CCCCCCCCNC(=O)CCC(=O)O.
What is the InChIKey of 4-(octylamino)-4-oxobutanoic acid?
The InChIKey is IAKYFTBRFFARTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-2-3-4-5-6-7-10-13-11(14)8-9-12(15)16/h2-10H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(octylamino)-4-oxobutanoic acid?
4-(octylamino)-4-oxobutanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(octylamino)-4-oxobutanoic acid is sourced from PubChem (CID 2063455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).