N-hexyl-3-oxobutanamide

C10H19NO2 — CID 12920957

IUPACN-hexyl-3-oxobutanamide
SMILESCCCCCCNC(=O)CC(C)=O
InChIInChI=1S/C10H19NO2/c1-3-4-5-6-7-11-10(13)8-9(2)12/h3-8H2,1-2H3,(H,11,13)
InChIKeyWKUJTXURFXTQIY-UHFFFAOYSA-N
MW185.27 g/mol
LogP1.66
Rot. Bonds7

About N-hexyl-3-oxobutanamide

N-hexyl-3-oxobutanamide (PubChem CID 12920957) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is N-hexyl-3-oxobutanamide.

Molecular Properties

Compound NameN-hexyl-3-oxobutanamide
PubChem CID12920957
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC NameN-hexyl-3-oxobutanamide
SMILESCCCCCCNC(=O)CC(C)=O
InChIInChI=1S/C10H19NO2/c1-3-4-5-6-7-11-10(13)8-9(2)12/h3-8H2,1-2H3,(H,11,13)
InChIKeyWKUJTXURFXTQIY-UHFFFAOYSA-N
XLogP1.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of N-hexyl-3-oxobutanamide?
The IUPAC name of N-hexyl-3-oxobutanamide (CID 12920957) is N-hexyl-3-oxobutanamide.
What is the SMILES notation for N-hexyl-3-oxobutanamide?
The canonical SMILES for N-hexyl-3-oxobutanamide is CCCCCCNC(=O)CC(C)=O.
What is the InChIKey of N-hexyl-3-oxobutanamide?
The InChIKey is WKUJTXURFXTQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-3-4-5-6-7-11-10(13)8-9(2)12/h3-8H2,1-2H3,(H,11,13).
What are the key properties of N-hexyl-3-oxobutanamide?
N-hexyl-3-oxobutanamide has a molecular weight of 185.27 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-3-oxobutanamide is sourced from PubChem (CID 12920957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).