4-(dihexadecylamino)-4-oxobutanoic acid

C36H71NO3 — CID 71374388

IUPAC4-(dihexadecylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)CCC(=O)O
InChIInChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37(35(38)31-32-36(39)40)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3,(H,39,40)
InChIKeyTXTMOUPZSLGOLR-UHFFFAOYSA-N
MW565.97 g/mol
LogP11.64
Rot. Bonds33

About 4-(dihexadecylamino)-4-oxobutanoic acid

4-(dihexadecylamino)-4-oxobutanoic acid (PubChem CID 71374388) has the molecular formula C36H71NO3 and a molecular weight of 565.97 g/mol. Its IUPAC name is 4-(dihexadecylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(dihexadecylamino)-4-oxobutanoic acid
PubChem CID71374388
Molecular FormulaC36H71NO3
Molecular Weight565.97 g/mol
Exact Mass565.54
IUPAC Name4-(dihexadecylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)CCC(=O)O
InChIInChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37(35(38)31-32-36(39)40)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3,(H,39,40)
InChIKeyTXTMOUPZSLGOLR-UHFFFAOYSA-N
XLogP11.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.97
LogP ≤ 511.64
H-Bond Donors ≤ 51
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-(dihexadecylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(dihexadecylamino)-4-oxobutanoic acid (CID 71374388) is 4-(dihexadecylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(dihexadecylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(dihexadecylamino)-4-oxobutanoic acid is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)CCC(=O)O.
What is the InChIKey of 4-(dihexadecylamino)-4-oxobutanoic acid?
The InChIKey is TXTMOUPZSLGOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37(35(38)31-32-36(39)40)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3,(H,39,40).
What are the key properties of 4-(dihexadecylamino)-4-oxobutanoic acid?
4-(dihexadecylamino)-4-oxobutanoic acid has a molecular weight of 565.97 g/mol, XLogP of 11.64, 33 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dihexadecylamino)-4-oxobutanoic acid is sourced from PubChem (CID 71374388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).