2-(2,2-dimethylhexyl)-N-ethyl-3,3-dimethyloctanamide

C20H41NO — CID 89406316

IUPAC2-(2,2-dimethylhexyl)-N-ethyl-3,3-dimethyloctanamide
SMILESCCCCCC(C)(C)C(CC(C)(C)CCCC)C(=O)NCC
InChIInChI=1S/C20H41NO/c1-8-11-13-15-20(6,7)17(18(22)21-10-3)16-19(4,5)14-12-9-2/h17H,8-16H2,1-7H3,(H,21,22)
InChIKeyTXOUKSNLKUBCIF-UHFFFAOYSA-N
MW311.55 g/mol
LogP5.95
Rot. Bonds12

About 2-(2,2-dimethylhexyl)-N-ethyl-3,3-dimethyloctanamide

2-(2,2-dimethylhexyl)-N-ethyl-3,3-dimethyloctanamide (PubChem CID 89406316) has the molecular formula C20H41NO and a molecular weight of 311.55 g/mol. Its IUPAC name is 2-(2,2-dimethylhexyl)-N-ethyl-3,3-dimethyloctanamide.

Molecular Properties

Compound Name2-(2,2-dimethylhexyl)-N-ethyl-3,3-dimethyloctanamide
PubChem CID89406316
Molecular FormulaC20H41NO
Molecular Weight311.55 g/mol
Exact Mass311.32
IUPAC Name2-(2,2-dimethylhexyl)-N-ethyl-3,3-dimethyloctanamide
SMILESCCCCCC(C)(C)C(CC(C)(C)CCCC)C(=O)NCC
InChIInChI=1S/C20H41NO/c1-8-11-13-15-20(6,7)17(18(22)21-10-3)16-19(4,5)14-12-9-2/h17H,8-16H2,1-7H3,(H,21,22)
InChIKeyTXOUKSNLKUBCIF-UHFFFAOYSA-N
XLogP5.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.55
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4,4-dimethyltetradecan-2-amine
CID 64718292
N-ethyl-4,4-dimethyldodecan-2-amine
CID 64717862
2-ethyl-3,3-dimethyltetradecanoic acid
CID 175257487
N-ethyl-2,2-dimethylheptanamide
CID 168939290
2-tert-butyl-N-ethyl-4,4-dimethylpentanamide
CID 88561290
4,4-dimethyldecan-2-ol
CID 19931322
2-tert-butyl-N-dodecyl-4,4-dimethylpentanamide
CID 89331176
2-(2-methyltridecan-2-yl)propanedioic acid
CID 88734805
4,4-dimethyl-N-propyldodecan-2-amine
CID 64716818
dimethyl 2-(2-methyloctan-2-yl)propanedioate
CID 137470505
3,3-dimethyloctan-1-ol
CID 18704344
4-amino-N-(2,2-dimethylheptyl)-2-methylbutanamide
CID 80544365

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylhexyl)-N-ethyl-3,3-dimethyloctanamide?
The IUPAC name of 2-(2,2-dimethylhexyl)-N-ethyl-3,3-dimethyloctanamide (CID 89406316) is 2-(2,2-dimethylhexyl)-N-ethyl-3,3-dimethyloctanamide.
What is the SMILES notation for 2-(2,2-dimethylhexyl)-N-ethyl-3,3-dimethyloctanamide?
The canonical SMILES for 2-(2,2-dimethylhexyl)-N-ethyl-3,3-dimethyloctanamide is CCCCCC(C)(C)C(CC(C)(C)CCCC)C(=O)NCC.
What is the InChIKey of 2-(2,2-dimethylhexyl)-N-ethyl-3,3-dimethyloctanamide?
The InChIKey is TXOUKSNLKUBCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO/c1-8-11-13-15-20(6,7)17(18(22)21-10-3)16-19(4,5)14-12-9-2/h17H,8-16H2,1-7H3,(H,21,22).
What are the key properties of 2-(2,2-dimethylhexyl)-N-ethyl-3,3-dimethyloctanamide?
2-(2,2-dimethylhexyl)-N-ethyl-3,3-dimethyloctanamide has a molecular weight of 311.55 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylhexyl)-N-ethyl-3,3-dimethyloctanamide is sourced from PubChem (CID 89406316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).