4-(dioctadecylamino)-4-oxobutanoic acid

C40H79NO3 — CID 10168030

IUPAC4-(dioctadecylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCC(=O)O
InChIInChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41(39(42)35-36-40(43)44)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3,(H,43,44)
InChIKeyCQUJVIROQGZGMC-UHFFFAOYSA-N
MW622.08 g/mol
LogP13.20
Rot. Bonds37

About 4-(dioctadecylamino)-4-oxobutanoic acid

4-(dioctadecylamino)-4-oxobutanoic acid (PubChem CID 10168030) has the molecular formula C40H79NO3 and a molecular weight of 622.08 g/mol. Its IUPAC name is 4-(dioctadecylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(dioctadecylamino)-4-oxobutanoic acid
PubChem CID10168030
Molecular FormulaC40H79NO3
Molecular Weight622.08 g/mol
Exact Mass621.61
IUPAC Name4-(dioctadecylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCC(=O)O
InChIInChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41(39(42)35-36-40(43)44)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3,(H,43,44)
InChIKeyCQUJVIROQGZGMC-UHFFFAOYSA-N
XLogP13.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.08
LogP ≤ 513.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(dioctadecylamino)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Carboxypropyl-dodecyl-dimethylazanium
CID 11536738
1-Octadecyl-5-oxopyrrolidine-3-carboxylic acid
CID 111995
4-Hydroxy-n,n-ditetradecyl-butyramide
CID 17957567
4-(Didodecylamino)-4-oxobutanoic acid
CID 19855169
1-Hexadecyl-5-oxopyrrolidine-3-carboxylic acid
CID 54217949
4-(Dihexadecylamino)-4-oxobutanoic acid
CID 71374388
3-carboxypropyl-N-dodecyl-N,N-dimethylammonium chloride
CID 87494076
1-Tetradecyl-5-oxopyrrolidine-3-carboxylic acid
CID 111997
6-(Dioctadecylamino)-6-oxohexanoic acid
CID 3023708
4-(Octadecylamino)-4-oxobutanoic acid
CID 19855172
4-[3-Carboxypropyl(dodecyl)amino]butanoic acid
CID 23556543
4-(Didodecylamino)butanoic acid
CID 101313875

Frequently Asked Questions

What is the IUPAC name of 4-(dioctadecylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(dioctadecylamino)-4-oxobutanoic acid (CID 10168030) is 4-(dioctadecylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(dioctadecylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(dioctadecylamino)-4-oxobutanoic acid is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCC(=O)O.
What is the InChIKey of 4-(dioctadecylamino)-4-oxobutanoic acid?
The InChIKey is CQUJVIROQGZGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41(39(42)35-36-40(43)44)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3,(H,43,44).
What are the key properties of 4-(dioctadecylamino)-4-oxobutanoic acid?
4-(dioctadecylamino)-4-oxobutanoic acid has a molecular weight of 622.08 g/mol, XLogP of 13.20, 37 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dioctadecylamino)-4-oxobutanoic acid is sourced from PubChem (CID 10168030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).