3,3,3-trichloropropyl acetate

C5H7Cl3O2 — CID 14970937

IUPAC3,3,3-trichloropropyl acetate
SMILESCC(=O)OCCC(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl3O2/c1-4(9)10-3-2-5(6,7)8/h2-3H2,1H3
InChIKeyZTBNMIZDZGDYPF-UHFFFAOYSA-N
MW205.47 g/mol
LogP2.31
Rot. Bonds2

About 3,3,3-trichloropropyl acetate

3,3,3-trichloropropyl acetate (PubChem CID 14970937) has the molecular formula C5H7Cl3O2 and a molecular weight of 205.47 g/mol. Its IUPAC name is 3,3,3-trichloropropyl acetate.

Molecular Properties

Compound Name3,3,3-trichloropropyl acetate
PubChem CID14970937
Molecular FormulaC5H7Cl3O2
Molecular Weight205.47 g/mol
Exact Mass203.95
IUPAC Name3,3,3-trichloropropyl acetate
SMILESCC(=O)OCCC(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl3O2/c1-4(9)10-3-2-5(6,7)8/h2-3H2,1H3
InChIKeyZTBNMIZDZGDYPF-UHFFFAOYSA-N
XLogP2.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.47
LogP ≤ 52.31
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

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acetic acid;(3-methoxy-3-methylbutyl) acetate
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11-acetyloxyundecyl acetate
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acetic acid;2-acetyloxyethyl acetate;azane
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bis(2-acetyloxyethyl acetate);amino acetate
CID 87902922
ethane-1,2-diol;(3-methoxy-3-methylbutyl) acetate
CID 146356038
(8-acetyloxy-4,4,6,6-tetrafluorooctyl) acetate
CID 118257803
(3-fluoro-3-iodo-4-methylpent-4-enyl) acetate
CID 148964412
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
4,4-diethylhexyl acetate
CID 150852527

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trichloropropyl acetate?
The IUPAC name of 3,3,3-trichloropropyl acetate (CID 14970937) is 3,3,3-trichloropropyl acetate.
What is the SMILES notation for 3,3,3-trichloropropyl acetate?
The canonical SMILES for 3,3,3-trichloropropyl acetate is CC(=O)OCCC(Cl)(Cl)Cl.
What is the InChIKey of 3,3,3-trichloropropyl acetate?
The InChIKey is ZTBNMIZDZGDYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl3O2/c1-4(9)10-3-2-5(6,7)8/h2-3H2,1H3.
What are the key properties of 3,3,3-trichloropropyl acetate?
3,3,3-trichloropropyl acetate has a molecular weight of 205.47 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trichloropropyl acetate is sourced from PubChem (CID 14970937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).