butyl 2,2,2-trichloroethyl carbonate

C7H11Cl3O3 — CID 6420663

IUPACbutyl 2,2,2-trichloroethyl carbonate
SMILESCCCCOC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C7H11Cl3O3/c1-2-3-4-12-6(11)13-5-7(8,9)10/h2-5H2,1H3
InChIKeyZRLDQORWEGLKCT-UHFFFAOYSA-N
MW249.52 g/mol
LogP3.31
Rot. Bonds4

About butyl 2,2,2-trichloroethyl carbonate

butyl 2,2,2-trichloroethyl carbonate (PubChem CID 6420663) has the molecular formula C7H11Cl3O3 and a molecular weight of 249.52 g/mol. Its IUPAC name is butyl 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Namebutyl 2,2,2-trichloroethyl carbonate
PubChem CID6420663
Molecular FormulaC7H11Cl3O3
Molecular Weight249.52 g/mol
Exact Mass247.98
IUPAC Namebutyl 2,2,2-trichloroethyl carbonate
SMILESCCCCOC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C7H11Cl3O3/c1-2-3-4-12-6(11)13-5-7(8,9)10/h2-5H2,1H3
InChIKeyZRLDQORWEGLKCT-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.52
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
magnesium;dibutyl carbonate;hydride
CID 174500135
butyl pentyl carbonate
CID 545576
3-butoxypropyl butyl carbonate
CID 87247588
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
butyl 3-methoxypropyl carbonate
CID 87247582
butyl 2-methoxyethyl carbonate;hydrochloride
CID 169424294
butyl 2,2,3,4,4,4-hexafluorobutyl carbonate
CID 112758192
azane;dioctyl carbonate
CID 174626203

Frequently Asked Questions

What is the IUPAC name of butyl 2,2,2-trichloroethyl carbonate?
The IUPAC name of butyl 2,2,2-trichloroethyl carbonate (CID 6420663) is butyl 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for butyl 2,2,2-trichloroethyl carbonate?
The canonical SMILES for butyl 2,2,2-trichloroethyl carbonate is CCCCOC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of butyl 2,2,2-trichloroethyl carbonate?
The InChIKey is ZRLDQORWEGLKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl3O3/c1-2-3-4-12-6(11)13-5-7(8,9)10/h2-5H2,1H3.
What are the key properties of butyl 2,2,2-trichloroethyl carbonate?
butyl 2,2,2-trichloroethyl carbonate has a molecular weight of 249.52 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 6420663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).