N-(2-chloro-4,4-dimethylpentyl)-2-propan-2-yloxyacetamide

C12H24ClNO2 — CID 107156914

IUPACN-(2-chloro-4,4-dimethylpentyl)-2-propan-2-yloxyacetamide
SMILESCC(C)OCC(=O)NCC(Cl)CC(C)(C)C
InChIInChI=1S/C12H24ClNO2/c1-9(2)16-8-11(15)14-7-10(13)6-12(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,15)
InChIKeyKMRGUJWCKCASST-UHFFFAOYSA-N
MW249.78 g/mol
LogP2.57
Rot. Bonds6

About N-(2-chloro-4,4-dimethylpentyl)-2-propan-2-yloxyacetamide

N-(2-chloro-4,4-dimethylpentyl)-2-propan-2-yloxyacetamide (PubChem CID 107156914) has the molecular formula C12H24ClNO2 and a molecular weight of 249.78 g/mol. Its IUPAC name is N-(2-chloro-4,4-dimethylpentyl)-2-propan-2-yloxyacetamide.

Molecular Properties

Compound NameN-(2-chloro-4,4-dimethylpentyl)-2-propan-2-yloxyacetamide
PubChem CID107156914
Molecular FormulaC12H24ClNO2
Molecular Weight249.78 g/mol
Exact Mass249.15
IUPAC NameN-(2-chloro-4,4-dimethylpentyl)-2-propan-2-yloxyacetamide
SMILESCC(C)OCC(=O)NCC(Cl)CC(C)(C)C
InChIInChI=1S/C12H24ClNO2/c1-9(2)16-8-11(15)14-7-10(13)6-12(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,15)
InChIKeyKMRGUJWCKCASST-UHFFFAOYSA-N
XLogP2.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-2-propan-2-yloxyacetamide?
The IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-2-propan-2-yloxyacetamide (CID 107156914) is N-(2-chloro-4,4-dimethylpentyl)-2-propan-2-yloxyacetamide.
What is the SMILES notation for N-(2-chloro-4,4-dimethylpentyl)-2-propan-2-yloxyacetamide?
The canonical SMILES for N-(2-chloro-4,4-dimethylpentyl)-2-propan-2-yloxyacetamide is CC(C)OCC(=O)NCC(Cl)CC(C)(C)C.
What is the InChIKey of N-(2-chloro-4,4-dimethylpentyl)-2-propan-2-yloxyacetamide?
The InChIKey is KMRGUJWCKCASST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO2/c1-9(2)16-8-11(15)14-7-10(13)6-12(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,15).
What are the key properties of N-(2-chloro-4,4-dimethylpentyl)-2-propan-2-yloxyacetamide?
N-(2-chloro-4,4-dimethylpentyl)-2-propan-2-yloxyacetamide has a molecular weight of 249.78 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,4-dimethylpentyl)-2-propan-2-yloxyacetamide is sourced from PubChem (CID 107156914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).