1,1,2-trichloropent-1-en-3-yl acetate

C7H9Cl3O2 — CID 88729244

IUPAC1,1,2-trichloropent-1-en-3-yl acetate
SMILESCCC(OC(C)=O)C(Cl)=C(Cl)Cl
InChIInChI=1S/C7H9Cl3O2/c1-3-5(12-4(2)11)6(8)7(9)10/h5H,3H2,1-2H3
InChIKeyHDQDFOOIKXFKMP-UHFFFAOYSA-N
MW231.51 g/mol
LogP3.21
Rot. Bonds3

About 1,1,2-trichloropent-1-en-3-yl acetate

1,1,2-trichloropent-1-en-3-yl acetate (PubChem CID 88729244) has the molecular formula C7H9Cl3O2 and a molecular weight of 231.51 g/mol. Its IUPAC name is 1,1,2-trichloropent-1-en-3-yl acetate.

Molecular Properties

Compound Name1,1,2-trichloropent-1-en-3-yl acetate
PubChem CID88729244
Molecular FormulaC7H9Cl3O2
Molecular Weight231.51 g/mol
Exact Mass229.97
IUPAC Name1,1,2-trichloropent-1-en-3-yl acetate
SMILESCCC(OC(C)=O)C(Cl)=C(Cl)Cl
InChIInChI=1S/C7H9Cl3O2/c1-3-5(12-4(2)11)6(8)7(9)10/h5H,3H2,1-2H3
InChIKeyHDQDFOOIKXFKMP-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.51
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetyloxybutanoic acid
CID 13327294
[(3S)-2-methylpent-1-en-3-yl] acetate
CID 129390449
1-silylpropyl acetate
CID 173180610
propyl 2-acetyloxybutanoate
CID 141161519
[(3R)-4-carbonochloridoyl-1-chloro-1-oxohexan-3-yl] acetate
CID 87765202
(E)-4-acetyloxy-2-hydroxyhex-2-ene-3-diazonium
CID 11816264
1-hydroxypropyl acetate
CID 21275092
1-chlorobutan-2-yl acetate
CID 12575174
[(3R)-4-ethenylideneoctan-3-yl] acetate
CID 101219632
(2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate
CID 126720891
azane;(2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate
CID 126720947
ethyl 2-acetyloxy-3-hydroxypropanoate
CID 88644525

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trichloropent-1-en-3-yl acetate?
The IUPAC name of 1,1,2-trichloropent-1-en-3-yl acetate (CID 88729244) is 1,1,2-trichloropent-1-en-3-yl acetate.
What is the SMILES notation for 1,1,2-trichloropent-1-en-3-yl acetate?
The canonical SMILES for 1,1,2-trichloropent-1-en-3-yl acetate is CCC(OC(C)=O)C(Cl)=C(Cl)Cl.
What is the InChIKey of 1,1,2-trichloropent-1-en-3-yl acetate?
The InChIKey is HDQDFOOIKXFKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl3O2/c1-3-5(12-4(2)11)6(8)7(9)10/h5H,3H2,1-2H3.
What are the key properties of 1,1,2-trichloropent-1-en-3-yl acetate?
1,1,2-trichloropent-1-en-3-yl acetate has a molecular weight of 231.51 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trichloropent-1-en-3-yl acetate is sourced from PubChem (CID 88729244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).