4-(dipentylamino)-2,3-dimethyl-4-oxobutanoic acid

C16H31NO3 — CID 103497775

IUPAC4-(dipentylamino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCCCCCN(CCCCC)C(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C16H31NO3/c1-5-7-9-11-17(12-10-8-6-2)15(18)13(3)14(4)16(19)20/h13-14H,5-12H2,1-4H3,(H,19,20)
InChIKeyHCDLRVWBNGVGTA-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.55
Rot. Bonds11

About 4-(dipentylamino)-2,3-dimethyl-4-oxobutanoic acid

4-(dipentylamino)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103497775) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 4-(dipentylamino)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(dipentylamino)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103497775
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name4-(dipentylamino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCCCCCN(CCCCC)C(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C16H31NO3/c1-5-7-9-11-17(12-10-8-6-2)15(18)13(3)14(4)16(19)20/h13-14H,5-12H2,1-4H3,(H,19,20)
InChIKeyHCDLRVWBNGVGTA-UHFFFAOYSA-N
XLogP3.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.55
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-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497733
2-chloro-N,N-dihexylpropanamide
CID 533081
2-amino-N,N-dihexylpropanamide
CID 54872127
N-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide
CID 87219265
2,2-dichloro-N,N-dihexylacetamide
CID 533320
N,N-didodecyl-2-hydroxyoctadecanamide
CID 175541857
3-[2-ethylbutanoyl(pentyl)amino]-2-methylpropanoic acid
CID 82323896
(2S)-2-amino-4-methyl-N,N-dipentylpentanamide
CID 61164908
3-methyl-2-[methyl(pentyl)carbamoyl]butanoic acid
CID 115186289
4-amino-2-methyl-N,N-dipentylbutanamide
CID 80542996
hexyl(octadecyl)carbamic acid
CID 87702094
(2R,3R)-N,N,N',N'-tetrahexyl-2,3-dimethoxybutanediamide
CID 11420901

Frequently Asked Questions

What is the IUPAC name of 4-(dipentylamino)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(dipentylamino)-2,3-dimethyl-4-oxobutanoic acid (CID 103497775) is 4-(dipentylamino)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(dipentylamino)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(dipentylamino)-2,3-dimethyl-4-oxobutanoic acid is CCCCCN(CCCCC)C(=O)C(C)C(C)C(=O)O.
What is the InChIKey of 4-(dipentylamino)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is HCDLRVWBNGVGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-5-7-9-11-17(12-10-8-6-2)15(18)13(3)14(4)16(19)20/h13-14H,5-12H2,1-4H3,(H,19,20).
What are the key properties of 4-(dipentylamino)-2,3-dimethyl-4-oxobutanoic acid?
4-(dipentylamino)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 285.43 g/mol, XLogP of 3.55, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dipentylamino)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103497775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).