4-(dihexylamino)-4-oxobutanoic acid

C16H31NO3 — CID 575037

IUPAC4-(dihexylamino)-4-oxobutanoic acid
SMILESCCCCCCN(CCCCCC)C(=O)CCC(=O)O
InChIInChI=1S/C16H31NO3/c1-3-5-7-9-13-17(14-10-8-6-4-2)15(18)11-12-16(19)20/h3-14H2,1-2H3,(H,19,20)
InChIKeyIZKHIMIRJYMTFR-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.84
Rot. Bonds13

About 4-(dihexylamino)-4-oxobutanoic acid

4-(dihexylamino)-4-oxobutanoic acid (PubChem CID 575037) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 4-(dihexylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(dihexylamino)-4-oxobutanoic acid
PubChem CID575037
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name4-(dihexylamino)-4-oxobutanoic acid
SMILESCCCCCCN(CCCCCC)C(=O)CCC(=O)O
InChIInChI=1S/C16H31NO3/c1-3-5-7-9-13-17(14-10-8-6-4-2)15(18)11-12-16(19)20/h3-14H2,1-2H3,(H,19,20)
InChIKeyIZKHIMIRJYMTFR-UHFFFAOYSA-N
XLogP3.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.84
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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Related Compounds

4-(Diethylamino)-4-oxobutanoic acid
CID 15205
3-(Dipropylcarbamoyl)propanoic acid
CID 16772313
3-[Methyl(propan-2-yl)carbamoyl]propanoic acid
CID 16787139
4-Oxo-4-(piperidin-1-yl)butanoic acid
CID 792860
4-[Cyclohexyl(methyl)amino]-4-oxobutanoic acid
CID 974695
4-(Azepan-1-yl)-4-oxobutanoic acid
CID 4658210
Butanoic acid, 4-(dioctadecylamino)-4-oxo-
CID 10168030
4-(2,6-Dimethylpiperidin-1-yl)-4-oxo-butyric acid
CID 3102906
4-(Didodecylamino)-4-oxobutanoic acid
CID 19855169
4-(Dihexadecylamino)-4-oxobutanoic acid
CID 71374388
4-(Dodecylamino)-4-oxobutanoic acid
CID 316047
4-(Dibutylamino)-4-oxobutanoic acid
CID 3380456

Frequently Asked Questions

What is the IUPAC name of 4-(dihexylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(dihexylamino)-4-oxobutanoic acid (CID 575037) is 4-(dihexylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(dihexylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(dihexylamino)-4-oxobutanoic acid is CCCCCCN(CCCCCC)C(=O)CCC(=O)O.
What is the InChIKey of 4-(dihexylamino)-4-oxobutanoic acid?
The InChIKey is IZKHIMIRJYMTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-3-5-7-9-13-17(14-10-8-6-4-2)15(18)11-12-16(19)20/h3-14H2,1-2H3,(H,19,20).
What are the key properties of 4-(dihexylamino)-4-oxobutanoic acid?
4-(dihexylamino)-4-oxobutanoic acid has a molecular weight of 285.43 g/mol, XLogP of 3.84, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dihexylamino)-4-oxobutanoic acid is sourced from PubChem (CID 575037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).