2,2-dimethylpropyl 2,2-dichloroacetate

C7H12Cl2O2 — CID 545775

IUPAC2,2-dimethylpropyl 2,2-dichloroacetate
SMILESCC(C)(C)COC(=O)C(Cl)Cl
InChIInChI=1S/C7H12Cl2O2/c1-7(2,3)4-11-6(10)5(8)9/h5H,4H2,1-3H3
InChIKeyDVTUWRNRCKMPPD-UHFFFAOYSA-N
MW199.08 g/mol
LogP2.38
Rot. Bonds2

About 2,2-dimethylpropyl 2,2-dichloroacetate

2,2-dimethylpropyl 2,2-dichloroacetate (PubChem CID 545775) has the molecular formula C7H12Cl2O2 and a molecular weight of 199.08 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2,2-dichloroacetate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2,2-dichloroacetate
PubChem CID545775
Molecular FormulaC7H12Cl2O2
Molecular Weight199.08 g/mol
Exact Mass198.02
IUPAC Name2,2-dimethylpropyl 2,2-dichloroacetate
SMILESCC(C)(C)COC(=O)C(Cl)Cl
InChIInChI=1S/C7H12Cl2O2/c1-7(2,3)4-11-6(10)5(8)9/h5H,4H2,1-3H3
InChIKeyDVTUWRNRCKMPPD-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.08
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate
CID 57167978
2,2-dimethylpropyl (2R)-2-aminopropanoate
CID 86662579
bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate
CID 22241877
bis(2,2-dimethylpropyl) 2,3-di(propan-2-yl)butanedioate
CID 22241836
2,2-dimethylpropyl acetate
CID 13552
2,2-dimethylpropyl 2,2-dichloropropanoate
CID 90264258
bis(2,2-dimethylpropyl) 2,3-dipropylbutanedioate
CID 141062839
2,2-dimethylpropyl carboniodidate
CID 71320370
2,2-dimethylpropyl 2-acetyl-3-oxobutanoate;ethane-1,2-diol
CID 174423450
bis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate
CID 22241845
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
2,2-dimethylpropyl 2-ethylhexanoate
CID 22213615

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2,2-dichloroacetate?
The IUPAC name of 2,2-dimethylpropyl 2,2-dichloroacetate (CID 545775) is 2,2-dimethylpropyl 2,2-dichloroacetate.
What is the SMILES notation for 2,2-dimethylpropyl 2,2-dichloroacetate?
The canonical SMILES for 2,2-dimethylpropyl 2,2-dichloroacetate is CC(C)(C)COC(=O)C(Cl)Cl.
What is the InChIKey of 2,2-dimethylpropyl 2,2-dichloroacetate?
The InChIKey is DVTUWRNRCKMPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl2O2/c1-7(2,3)4-11-6(10)5(8)9/h5H,4H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 2,2-dichloroacetate?
2,2-dimethylpropyl 2,2-dichloroacetate has a molecular weight of 199.08 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2,2-dichloroacetate is sourced from PubChem (CID 545775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).