2-oxo-N-(2,5,5-trimethylhexan-2-yl)propanamide

C12H23NO2 — CID 123762168

IUPAC2-oxo-N-(2,5,5-trimethylhexan-2-yl)propanamide
SMILESCC(=O)C(=O)NC(C)(C)CCC(C)(C)C
InChIInChI=1S/C12H23NO2/c1-9(14)10(15)13-12(5,6)8-7-11(2,3)4/h7-8H2,1-6H3,(H,13,15)
InChIKeySWNLBBUCXDFDCQ-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.30
Rot. Bonds4

About 2-oxo-N-(2,5,5-trimethylhexan-2-yl)propanamide

2-oxo-N-(2,5,5-trimethylhexan-2-yl)propanamide (PubChem CID 123762168) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-oxo-N-(2,5,5-trimethylhexan-2-yl)propanamide.

Molecular Properties

Compound Name2-oxo-N-(2,5,5-trimethylhexan-2-yl)propanamide
PubChem CID123762168
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-oxo-N-(2,5,5-trimethylhexan-2-yl)propanamide
SMILESCC(=O)C(=O)NC(C)(C)CCC(C)(C)C
InChIInChI=1S/C12H23NO2/c1-9(14)10(15)13-12(5,6)8-7-11(2,3)4/h7-8H2,1-6H3,(H,13,15)
InChIKeySWNLBBUCXDFDCQ-UHFFFAOYSA-N
XLogP2.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-(2,5,5-trimethylhexan-2-yl)propanamide?
The IUPAC name of 2-oxo-N-(2,5,5-trimethylhexan-2-yl)propanamide (CID 123762168) is 2-oxo-N-(2,5,5-trimethylhexan-2-yl)propanamide.
What is the SMILES notation for 2-oxo-N-(2,5,5-trimethylhexan-2-yl)propanamide?
The canonical SMILES for 2-oxo-N-(2,5,5-trimethylhexan-2-yl)propanamide is CC(=O)C(=O)NC(C)(C)CCC(C)(C)C.
What is the InChIKey of 2-oxo-N-(2,5,5-trimethylhexan-2-yl)propanamide?
The InChIKey is SWNLBBUCXDFDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(14)10(15)13-12(5,6)8-7-11(2,3)4/h7-8H2,1-6H3,(H,13,15).
What are the key properties of 2-oxo-N-(2,5,5-trimethylhexan-2-yl)propanamide?
2-oxo-N-(2,5,5-trimethylhexan-2-yl)propanamide has a molecular weight of 213.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(2,5,5-trimethylhexan-2-yl)propanamide is sourced from PubChem (CID 123762168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).