2-(2-methyl-3-oxobutyl)-2-pentylpropanediamide

C13H24N2O3 — CID 3555606

IUPAC2-(2-methyl-3-oxobutyl)-2-pentylpropanediamide
SMILESCCCCCC(CC(C)C(C)=O)(C(N)=O)C(N)=O
InChIInChI=1S/C13H24N2O3/c1-4-5-6-7-13(11(14)17,12(15)18)8-9(2)10(3)16/h9H,4-8H2,1-3H3,(H2,14,17)(H2,15,18)
InChIKeyBWWSQBGORZBNTQ-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.14
Rot. Bonds9

About 2-(2-methyl-3-oxobutyl)-2-pentylpropanediamide

2-(2-methyl-3-oxobutyl)-2-pentylpropanediamide (PubChem CID 3555606) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-(2-methyl-3-oxobutyl)-2-pentylpropanediamide.

Molecular Properties

Compound Name2-(2-methyl-3-oxobutyl)-2-pentylpropanediamide
PubChem CID3555606
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2-(2-methyl-3-oxobutyl)-2-pentylpropanediamide
SMILESCCCCCC(CC(C)C(C)=O)(C(N)=O)C(N)=O
InChIInChI=1S/C13H24N2O3/c1-4-5-6-7-13(11(14)17,12(15)18)8-9(2)10(3)16/h9H,4-8H2,1-3H3,(H2,14,17)(H2,15,18)
InChIKeyBWWSQBGORZBNTQ-UHFFFAOYSA-N
XLogP1.14
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-methyloctan-2-one
CID 158725350
2-fluoro-2-propan-2-ylheptanamide
CID 139916526
N',N',2,2-tetraoctylpropanediamide
CID 146620373
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
2-icosyl-2-pentyldocosanamide
CID 175538156
3-methyloctadecan-2-one
CID 89177698
2,2-dimethylhexadecanamide
CID 23297438
3-methylundecan-2-one
CID 12634600
2,2-dimethyldecanamide
CID 22596903
3-methyltridecan-2-one
CID 58341645
2-(9-hexylheptadecan-9-yl)propanediamide
CID 146620291
2-ethyl-2-pentylheptanamide
CID 87709137

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxobutyl)-2-pentylpropanediamide?
The IUPAC name of 2-(2-methyl-3-oxobutyl)-2-pentylpropanediamide (CID 3555606) is 2-(2-methyl-3-oxobutyl)-2-pentylpropanediamide.
What is the SMILES notation for 2-(2-methyl-3-oxobutyl)-2-pentylpropanediamide?
The canonical SMILES for 2-(2-methyl-3-oxobutyl)-2-pentylpropanediamide is CCCCCC(CC(C)C(C)=O)(C(N)=O)C(N)=O.
What is the InChIKey of 2-(2-methyl-3-oxobutyl)-2-pentylpropanediamide?
The InChIKey is BWWSQBGORZBNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-4-5-6-7-13(11(14)17,12(15)18)8-9(2)10(3)16/h9H,4-8H2,1-3H3,(H2,14,17)(H2,15,18).
What are the key properties of 2-(2-methyl-3-oxobutyl)-2-pentylpropanediamide?
2-(2-methyl-3-oxobutyl)-2-pentylpropanediamide has a molecular weight of 256.35 g/mol, XLogP of 1.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxobutyl)-2-pentylpropanediamide is sourced from PubChem (CID 3555606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).