3-chloro-2,2,3,5,5-pentamethyl-4-oxohexanoyl chloride

C11H18Cl2O2 — CID 156699386

IUPAC3-chloro-2,2,3,5,5-pentamethyl-4-oxohexanoyl chloride
SMILESCC(C)(C)C(=O)C(C)(Cl)C(C)(C)C(=O)Cl
InChIInChI=1S/C11H18Cl2O2/c1-9(2,3)7(14)11(6,13)10(4,5)8(12)15/h1-6H3
InChIKeyBMYWXTBQUNYLHT-UHFFFAOYSA-N
MW253.17 g/mol
LogP3.39
Rot. Bonds3

About 3-chloro-2,2,3,5,5-pentamethyl-4-oxohexanoyl chloride

3-chloro-2,2,3,5,5-pentamethyl-4-oxohexanoyl chloride (PubChem CID 156699386) has the molecular formula C11H18Cl2O2 and a molecular weight of 253.17 g/mol. Its IUPAC name is 3-chloro-2,2,3,5,5-pentamethyl-4-oxohexanoyl chloride.

Molecular Properties

Compound Name3-chloro-2,2,3,5,5-pentamethyl-4-oxohexanoyl chloride
PubChem CID156699386
Molecular FormulaC11H18Cl2O2
Molecular Weight253.17 g/mol
Exact Mass252.07
IUPAC Name3-chloro-2,2,3,5,5-pentamethyl-4-oxohexanoyl chloride
SMILESCC(C)(C)C(=O)C(C)(Cl)C(C)(C)C(=O)Cl
InChIInChI=1S/C11H18Cl2O2/c1-9(2,3)7(14)11(6,13)10(4,5)8(12)15/h1-6H3
InChIKeyBMYWXTBQUNYLHT-UHFFFAOYSA-N
XLogP3.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.17
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1,1-difluoro-3,3-dimethylbutan-2-one
CID 112574715
azane;2,2,2-trichloroacetyl chloride
CID 174960688
3,3,4-trifluoro-2,2,4-trimethylpentanoyl chloride
CID 129140711
3-chloro-2,3-dimethyl-2-silylbutanoyl chloride
CID 154481227
(Z)-1-chloro-4,4-dimethylpent-1-en-3-one
CID 101417122
2-(1-chloro-2-methyl-1-oxopropan-2-yl)oxy-2-methylpropanoyl chloride
CID 152591826
acetyl chloride;2,2-dimethylpropanamide
CID 157270629
2-amino-2,4,4-trimethylpentan-3-one;methane
CID 170638842
2,2-difluoro-3,3,5,5-tetramethyl-4-oxohexanoic acid
CID 137475119
1-hydroxy-4,4-dimethylpent-1-en-3-one
CID 40507364
3-chloro-3-methylbutanoyl chloride
CID 11344131
2-methyl-2-trichlorogermylpropanoyl chloride
CID 87735387

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2,3,5,5-pentamethyl-4-oxohexanoyl chloride?
The IUPAC name of 3-chloro-2,2,3,5,5-pentamethyl-4-oxohexanoyl chloride (CID 156699386) is 3-chloro-2,2,3,5,5-pentamethyl-4-oxohexanoyl chloride.
What is the SMILES notation for 3-chloro-2,2,3,5,5-pentamethyl-4-oxohexanoyl chloride?
The canonical SMILES for 3-chloro-2,2,3,5,5-pentamethyl-4-oxohexanoyl chloride is CC(C)(C)C(=O)C(C)(Cl)C(C)(C)C(=O)Cl.
What is the InChIKey of 3-chloro-2,2,3,5,5-pentamethyl-4-oxohexanoyl chloride?
The InChIKey is BMYWXTBQUNYLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Cl2O2/c1-9(2,3)7(14)11(6,13)10(4,5)8(12)15/h1-6H3.
What are the key properties of 3-chloro-2,2,3,5,5-pentamethyl-4-oxohexanoyl chloride?
3-chloro-2,2,3,5,5-pentamethyl-4-oxohexanoyl chloride has a molecular weight of 253.17 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2,3,5,5-pentamethyl-4-oxohexanoyl chloride is sourced from PubChem (CID 156699386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).