2,2,2-trichloroethyl 4-methylpentanoate

C8H13Cl3O2 — CID 527273

IUPAC2,2,2-trichloroethyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C8H13Cl3O2/c1-6(2)3-4-7(12)13-5-8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyGGNAUVDISWUXRK-UHFFFAOYSA-N
MW247.55 g/mol
LogP3.34
Rot. Bonds4

About 2,2,2-trichloroethyl 4-methylpentanoate

2,2,2-trichloroethyl 4-methylpentanoate (PubChem CID 527273) has the molecular formula C8H13Cl3O2 and a molecular weight of 247.55 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 4-methylpentanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 4-methylpentanoate
PubChem CID527273
Molecular FormulaC8H13Cl3O2
Molecular Weight247.55 g/mol
Exact Mass246.00
IUPAC Name2,2,2-trichloroethyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C8H13Cl3O2/c1-6(2)3-4-7(12)13-5-8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyGGNAUVDISWUXRK-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.55
LogP ≤ 53.34
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-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate
CID 91704793
1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate
CID 91701519
1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate
CID 91692835
2,2,2-trichloroethyl 4,4-dimethylpentanoate
CID 58459608
3-hydroxypropyl 4-methylpentanoate
CID 87401837
1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate
CID 91708058
2-[2-[2-[2-(4-methylpentanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylpentanoate
CID 88715072
2,2,2-trichloroethyl (2S)-2-aminopropanoate
CID 10900160
[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate
CID 91099925
6-hydroxyhexyl 4-methylpentanoate
CID 87401580
4-methylpentyl 2-(2,2,2-trichloroethoxycarbonylamino)acetate
CID 6425234
2,2,2-trichloroethyl 3,3-dibromopropanoate
CID 57308906

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 4-methylpentanoate?
The IUPAC name of 2,2,2-trichloroethyl 4-methylpentanoate (CID 527273) is 2,2,2-trichloroethyl 4-methylpentanoate.
What is the SMILES notation for 2,2,2-trichloroethyl 4-methylpentanoate?
The canonical SMILES for 2,2,2-trichloroethyl 4-methylpentanoate is CC(C)CCC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 4-methylpentanoate?
The InChIKey is GGNAUVDISWUXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl3O2/c1-6(2)3-4-7(12)13-5-8(9,10)11/h6H,3-5H2,1-2H3.
What are the key properties of 2,2,2-trichloroethyl 4-methylpentanoate?
2,2,2-trichloroethyl 4-methylpentanoate has a molecular weight of 247.55 g/mol, XLogP of 3.34, 4 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-methylpentanoate is sourced from PubChem (CID 527273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).