4-ethyl-2,2,4-trimethyl-5-oxohexanoyl chloride

C11H19ClO2 — CID 23391468

IUPAC4-ethyl-2,2,4-trimethyl-5-oxohexanoyl chloride
SMILESCCC(C)(CC(C)(C)C(=O)Cl)C(C)=O
InChIInChI=1S/C11H19ClO2/c1-6-11(5,8(2)13)7-10(3,4)9(12)14/h6-7H2,1-5H3
InChIKeyREEJORZFGJKJRZ-UHFFFAOYSA-N
MW218.72 g/mol
LogP3.17
Rot. Bonds5

About 4-ethyl-2,2,4-trimethyl-5-oxohexanoyl chloride

4-ethyl-2,2,4-trimethyl-5-oxohexanoyl chloride (PubChem CID 23391468) has the molecular formula C11H19ClO2 and a molecular weight of 218.72 g/mol. Its IUPAC name is 4-ethyl-2,2,4-trimethyl-5-oxohexanoyl chloride.

Molecular Properties

Compound Name4-ethyl-2,2,4-trimethyl-5-oxohexanoyl chloride
PubChem CID23391468
Molecular FormulaC11H19ClO2
Molecular Weight218.72 g/mol
Exact Mass218.11
IUPAC Name4-ethyl-2,2,4-trimethyl-5-oxohexanoyl chloride
SMILESCCC(C)(CC(C)(C)C(=O)Cl)C(C)=O
InChIInChI=1S/C11H19ClO2/c1-6-11(5,8(2)13)7-10(3,4)9(12)14/h6-7H2,1-5H3
InChIKeyREEJORZFGJKJRZ-UHFFFAOYSA-N
XLogP3.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.72
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione
CID 58195604
5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione
CID 130177463
ethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate
CID 58612876
(2,4-diethyl-2,4-dimethyl-5-oxohexoxy)-trihydroxyphosphanium
CID 88943906
ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate
CID 134256135
3-ethyl-3-methylhex-5-yn-2-one
CID 130028478
3-methyl-3-(trimethylsilylmethyl)pentan-2-one
CID 58820876
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylic acid
CID 118067410
(3R)-3-ethyl-3,6-dimethylhept-5-en-2-one
CID 118389184
1,1,3,5-tetramethylheptane-1,3,5-tricarboxylic acid
CID 88566200
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-triacontamethylnonapentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosacarboxylic acid
CID 177116159
1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid
CID 58114727

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,2,4-trimethyl-5-oxohexanoyl chloride?
The IUPAC name of 4-ethyl-2,2,4-trimethyl-5-oxohexanoyl chloride (CID 23391468) is 4-ethyl-2,2,4-trimethyl-5-oxohexanoyl chloride.
What is the SMILES notation for 4-ethyl-2,2,4-trimethyl-5-oxohexanoyl chloride?
The canonical SMILES for 4-ethyl-2,2,4-trimethyl-5-oxohexanoyl chloride is CCC(C)(CC(C)(C)C(=O)Cl)C(C)=O.
What is the InChIKey of 4-ethyl-2,2,4-trimethyl-5-oxohexanoyl chloride?
The InChIKey is REEJORZFGJKJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClO2/c1-6-11(5,8(2)13)7-10(3,4)9(12)14/h6-7H2,1-5H3.
What are the key properties of 4-ethyl-2,2,4-trimethyl-5-oxohexanoyl chloride?
4-ethyl-2,2,4-trimethyl-5-oxohexanoyl chloride has a molecular weight of 218.72 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,2,4-trimethyl-5-oxohexanoyl chloride is sourced from PubChem (CID 23391468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).