2,2,2-trichloroethyl 4,4-dimethylpentanoate

C9H15Cl3O2 — CID 58459608

IUPAC2,2,2-trichloroethyl 4,4-dimethylpentanoate
SMILESCC(C)(C)CCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C9H15Cl3O2/c1-8(2,3)5-4-7(13)14-6-9(10,11)12/h4-6H2,1-3H3
InChIKeyWSAKPWNYBNKBFG-UHFFFAOYSA-N
MW261.58 g/mol
LogP3.73
Rot. Bonds3

About 2,2,2-trichloroethyl 4,4-dimethylpentanoate

2,2,2-trichloroethyl 4,4-dimethylpentanoate (PubChem CID 58459608) has the molecular formula C9H15Cl3O2 and a molecular weight of 261.58 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 4,4-dimethylpentanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 4,4-dimethylpentanoate
PubChem CID58459608
Molecular FormulaC9H15Cl3O2
Molecular Weight261.58 g/mol
Exact Mass260.01
IUPAC Name2,2,2-trichloroethyl 4,4-dimethylpentanoate
SMILESCC(C)(C)CCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C9H15Cl3O2/c1-8(2,3)5-4-7(13)14-6-9(10,11)12/h4-6H2,1-3H3
InChIKeyWSAKPWNYBNKBFG-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.58
LogP ≤ 53.73
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

1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate
CID 91708058
2,2,2-trichloroethyl 4-methylpentanoate
CID 527273
2-[2-[2-(4,4-dimethylpentanoyloxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 90137650
1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate
CID 91701519
2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate
CID 177089265
2,2,2-trichloroethyl 6-chlorohexanoate
CID 91714720
1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate
CID 91692835
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 58409057
acetyl 4,4-dimethylpentanoate
CID 141030894
octadecyl 4,4-dimethylpentanoate
CID 174604601
2,3-dihydroxypropyl 4,4-dimethylpentanoate
CID 87838530
1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate
CID 91704793

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 4,4-dimethylpentanoate?
The IUPAC name of 2,2,2-trichloroethyl 4,4-dimethylpentanoate (CID 58459608) is 2,2,2-trichloroethyl 4,4-dimethylpentanoate.
What is the SMILES notation for 2,2,2-trichloroethyl 4,4-dimethylpentanoate?
The canonical SMILES for 2,2,2-trichloroethyl 4,4-dimethylpentanoate is CC(C)(C)CCC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 4,4-dimethylpentanoate?
The InChIKey is WSAKPWNYBNKBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl3O2/c1-8(2,3)5-4-7(13)14-6-9(10,11)12/h4-6H2,1-3H3.
What are the key properties of 2,2,2-trichloroethyl 4,4-dimethylpentanoate?
2,2,2-trichloroethyl 4,4-dimethylpentanoate has a molecular weight of 261.58 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 4,4-dimethylpentanoate is sourced from PubChem (CID 58459608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).