3-oxo-N-(3-oxobutyl)butanamide

C8H13NO3 — CID 159841934

IUPAC3-oxo-N-(3-oxobutyl)butanamide
SMILESCC(=O)CCNC(=O)CC(C)=O
InChIInChI=1S/C8H13NO3/c1-6(10)3-4-9-8(12)5-7(2)11/h3-5H2,1-2H3,(H,9,12)
InChIKeyXJFHHAQCJNCBEI-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.06
Rot. Bonds5

About 3-oxo-N-(3-oxobutyl)butanamide

3-oxo-N-(3-oxobutyl)butanamide (PubChem CID 159841934) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-oxo-N-(3-oxobutyl)butanamide.

Molecular Properties

Compound Name3-oxo-N-(3-oxobutyl)butanamide
PubChem CID159841934
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-oxo-N-(3-oxobutyl)butanamide
SMILESCC(=O)CCNC(=O)CC(C)=O
InChIInChI=1S/C8H13NO3/c1-6(10)3-4-9-8(12)5-7(2)11/h3-5H2,1-2H3,(H,9,12)
InChIKeyXJFHHAQCJNCBEI-UHFFFAOYSA-N
XLogP0.06
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-3-oxobutanamide
CID 3015258
methyl 3-(3-oxobutanoylamino)propanoate
CID 61249216
2-bromo-N-(3-oxobutyl)acetamide
CID 58311881
N-(2-aminoethyl)-3-oxobutanamide
CID 3020471
N-(2-bromoethyl)-3-oxobutanamide
CID 21454933
N-butyl-3-oxobutanamide
CID 5161533
methyl 2-methylidene-4-(3-oxobutanoylamino)butanoate
CID 139434277
3-[(2-methylsulfanylacetyl)amino]-N-(3-oxobutyl)propanamide
CID 167491105
2-[(2-methylsulfanylacetyl)amino]-N-(3-oxobutyl)acetamide
CID 170359661
N-[2-(2-acetamidoethoxy)ethyl]-3-oxobutanamide
CID 91082226
N-[3-(ethylamino)propyl]-3-oxobutanamide
CID 170655625
3-oxo-N-(2-sulfamoylethyl)butanamide
CID 60933288

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(3-oxobutyl)butanamide?
The IUPAC name of 3-oxo-N-(3-oxobutyl)butanamide (CID 159841934) is 3-oxo-N-(3-oxobutyl)butanamide.
What is the SMILES notation for 3-oxo-N-(3-oxobutyl)butanamide?
The canonical SMILES for 3-oxo-N-(3-oxobutyl)butanamide is CC(=O)CCNC(=O)CC(C)=O.
What is the InChIKey of 3-oxo-N-(3-oxobutyl)butanamide?
The InChIKey is XJFHHAQCJNCBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-6(10)3-4-9-8(12)5-7(2)11/h3-5H2,1-2H3,(H,9,12).
What are the key properties of 3-oxo-N-(3-oxobutyl)butanamide?
3-oxo-N-(3-oxobutyl)butanamide has a molecular weight of 171.20 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(3-oxobutyl)butanamide is sourced from PubChem (CID 159841934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).