3-oxo-N-[3,5,5-trimethyl-6-(3-oxobutanoylamino)hexyl]butanamide

C17H30N2O4 — CID 57249072

IUPAC3-oxo-N-[3,5,5-trimethyl-6-(3-oxobutanoylamino)hexyl]butanamide
SMILESCC(=O)CC(=O)NCCC(C)CC(C)(C)CNC(=O)CC(C)=O
InChIInChI=1S/C17H30N2O4/c1-12(6-7-18-15(22)8-13(2)20)10-17(4,5)11-19-16(23)9-14(3)21/h12H,6-11H2,1-5H3,(H,18,22)(H,19,23)
InChIKeyHCTSNIMTTSWPAJ-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.62
Rot. Bonds11

About 3-oxo-N-[3,5,5-trimethyl-6-(3-oxobutanoylamino)hexyl]butanamide

3-oxo-N-[3,5,5-trimethyl-6-(3-oxobutanoylamino)hexyl]butanamide (PubChem CID 57249072) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-oxo-N-[3,5,5-trimethyl-6-(3-oxobutanoylamino)hexyl]butanamide.

Molecular Properties

Compound Name3-oxo-N-[3,5,5-trimethyl-6-(3-oxobutanoylamino)hexyl]butanamide
PubChem CID57249072
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name3-oxo-N-[3,5,5-trimethyl-6-(3-oxobutanoylamino)hexyl]butanamide
SMILESCC(=O)CC(=O)NCCC(C)CC(C)(C)CNC(=O)CC(C)=O
InChIInChI=1S/C17H30N2O4/c1-12(6-7-18-15(22)8-13(2)20)10-17(4,5)11-19-16(23)9-14(3)21/h12H,6-11H2,1-5H3,(H,18,22)(H,19,23)
InChIKeyHCTSNIMTTSWPAJ-UHFFFAOYSA-N
XLogP1.62
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[3,5,5-trimethyl-6-(3-oxobutanoylamino)hexyl]butanamide?
The IUPAC name of 3-oxo-N-[3,5,5-trimethyl-6-(3-oxobutanoylamino)hexyl]butanamide (CID 57249072) is 3-oxo-N-[3,5,5-trimethyl-6-(3-oxobutanoylamino)hexyl]butanamide.
What is the SMILES notation for 3-oxo-N-[3,5,5-trimethyl-6-(3-oxobutanoylamino)hexyl]butanamide?
The canonical SMILES for 3-oxo-N-[3,5,5-trimethyl-6-(3-oxobutanoylamino)hexyl]butanamide is CC(=O)CC(=O)NCCC(C)CC(C)(C)CNC(=O)CC(C)=O.
What is the InChIKey of 3-oxo-N-[3,5,5-trimethyl-6-(3-oxobutanoylamino)hexyl]butanamide?
The InChIKey is HCTSNIMTTSWPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-12(6-7-18-15(22)8-13(2)20)10-17(4,5)11-19-16(23)9-14(3)21/h12H,6-11H2,1-5H3,(H,18,22)(H,19,23).
What are the key properties of 3-oxo-N-[3,5,5-trimethyl-6-(3-oxobutanoylamino)hexyl]butanamide?
3-oxo-N-[3,5,5-trimethyl-6-(3-oxobutanoylamino)hexyl]butanamide has a molecular weight of 326.44 g/mol, XLogP of 1.62, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[3,5,5-trimethyl-6-(3-oxobutanoylamino)hexyl]butanamide is sourced from PubChem (CID 57249072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).