(3-chloro-2,2-dimethyl-3-oxopropyl) 2,2-dimethylpropanoate

C10H17ClO3 — CID 123416365

IUPAC(3-chloro-2,2-dimethyl-3-oxopropyl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(C)(C)C(=O)Cl
InChIInChI=1S/C10H17ClO3/c1-9(2,3)8(13)14-6-10(4,5)7(11)12/h6H2,1-5H3
InChIKeyKDQNOZOFZZDCHK-UHFFFAOYSA-N
MW220.70 g/mol
LogP2.37
Rot. Bonds3

About (3-chloro-2,2-dimethyl-3-oxopropyl) 2,2-dimethylpropanoate

(3-chloro-2,2-dimethyl-3-oxopropyl) 2,2-dimethylpropanoate (PubChem CID 123416365) has the molecular formula C10H17ClO3 and a molecular weight of 220.70 g/mol. Its IUPAC name is (3-chloro-2,2-dimethyl-3-oxopropyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-chloro-2,2-dimethyl-3-oxopropyl) 2,2-dimethylpropanoate
PubChem CID123416365
Molecular FormulaC10H17ClO3
Molecular Weight220.70 g/mol
Exact Mass220.09
IUPAC Name(3-chloro-2,2-dimethyl-3-oxopropyl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(C)(C)C(=O)Cl
InChIInChI=1S/C10H17ClO3/c1-9(2,3)8(13)14-6-10(4,5)7(11)12/h6H2,1-5H3
InChIKeyKDQNOZOFZZDCHK-UHFFFAOYSA-N
XLogP2.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-2-methylpropyl) 2,2-dimethylpropanoate
CID 10583373
3-ethoxy-2,2-dimethylpropanoyl chloride
CID 14459646
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
carbamic acid;2,2-dimethylpropyl 2,2-dimethylpropanoate
CID 175568582
ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate
CID 134256135
(3-chloro-3-oxopropyl) 2,2-dimethylpropanoate
CID 135073492
(3-ethoxy-2-hydroxy-2-methyl-3-oxopropyl) 2,2-dimethylpropanoate
CID 58354404
(3-chlorosulfonyloxy-2,2-dimethylpropyl) 2,2-dimethylpropanoate
CID 135339163
diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate
CID 88990098
(2,2-difluoro-2-methylsulfonylethyl) 2,2-dimethylpropanoate
CID 143779600
2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid
CID 58112903
3,3,3-trichloropropyl 2,2-dimethylpropanoate
CID 173447472

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2,2-dimethyl-3-oxopropyl) 2,2-dimethylpropanoate?
The IUPAC name of (3-chloro-2,2-dimethyl-3-oxopropyl) 2,2-dimethylpropanoate (CID 123416365) is (3-chloro-2,2-dimethyl-3-oxopropyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3-chloro-2,2-dimethyl-3-oxopropyl) 2,2-dimethylpropanoate?
The canonical SMILES for (3-chloro-2,2-dimethyl-3-oxopropyl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(C)(C)C(=O)Cl.
What is the InChIKey of (3-chloro-2,2-dimethyl-3-oxopropyl) 2,2-dimethylpropanoate?
The InChIKey is KDQNOZOFZZDCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO3/c1-9(2,3)8(13)14-6-10(4,5)7(11)12/h6H2,1-5H3.
What are the key properties of (3-chloro-2,2-dimethyl-3-oxopropyl) 2,2-dimethylpropanoate?
(3-chloro-2,2-dimethyl-3-oxopropyl) 2,2-dimethylpropanoate has a molecular weight of 220.70 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2,2-dimethyl-3-oxopropyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 123416365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).