N-butyl-3-oxobutanamide

C8H15NO2 — CID 5161533

IUPACN-butyl-3-oxobutanamide
SMILESCCCCNC(=O)CC(C)=O
InChIInChI=1S/C8H15NO2/c1-3-4-5-9-8(11)6-7(2)10/h3-6H2,1-2H3,(H,9,11)
InChIKeyJYDHKIHLKJDQLL-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.88
Rot. Bonds5

About N-butyl-3-oxobutanamide

N-butyl-3-oxobutanamide (PubChem CID 5161533) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is N-butyl-3-oxobutanamide.

Molecular Properties

Compound NameN-butyl-3-oxobutanamide
PubChem CID5161533
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC NameN-butyl-3-oxobutanamide
SMILESCCCCNC(=O)CC(C)=O
InChIInChI=1S/C8H15NO2/c1-3-4-5-9-8(11)6-7(2)10/h3-6H2,1-2H3,(H,9,11)
InChIKeyJYDHKIHLKJDQLL-UHFFFAOYSA-N
XLogP0.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-butyl-N'-pentylpropanediamide
CID 89202031
N'-(3-acetamidopropyl)-N-butylpropanediamide
CID 59843703
N-[3-(ethylamino)propyl]-3-oxobutanamide
CID 170655625
N-butyl-12-oxotridecanamide
CID 158110868
N-butyl-7-oxooctanamide
CID 153419892
N-butyl-3-(butylamino)-3-sulfanylidenepropanamide
CID 121220053
3-oxo-N-(3-oxobutyl)butanamide
CID 159841934
N-butyl-2-sulfanylacetamide;propane
CID 153354639
5-acetamido-N-butylpentanamide
CID 123729472
pentane;pentane-2,4-dione
CID 91463121
N-butylacetamide;molecular hydrogen
CID 142252069
N-(2-chloroethyl)-3-oxobutanamide
CID 3015258

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-oxobutanamide?
The IUPAC name of N-butyl-3-oxobutanamide (CID 5161533) is N-butyl-3-oxobutanamide.
What is the SMILES notation for N-butyl-3-oxobutanamide?
The canonical SMILES for N-butyl-3-oxobutanamide is CCCCNC(=O)CC(C)=O.
What is the InChIKey of N-butyl-3-oxobutanamide?
The InChIKey is JYDHKIHLKJDQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-4-5-9-8(11)6-7(2)10/h3-6H2,1-2H3,(H,9,11).
What are the key properties of N-butyl-3-oxobutanamide?
N-butyl-3-oxobutanamide has a molecular weight of 157.21 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-oxobutanamide is sourced from PubChem (CID 5161533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).