2,4,5-trichlorohexa-2,4-dien-3-yl acetate

C8H9Cl3O2 — CID 123504333

IUPAC2,4,5-trichlorohexa-2,4-dien-3-yl acetate
SMILESCC(=O)OC(=C(C)Cl)C(Cl)=C(C)Cl
InChIInChI=1S/C8H9Cl3O2/c1-4(9)7(11)8(5(2)10)13-6(3)12/h1-3H3
InChIKeyUUFJXLNNVRZSFS-UHFFFAOYSA-N
MW243.52 g/mol
LogP3.73
Rot. Bonds2

About 2,4,5-trichlorohexa-2,4-dien-3-yl acetate

2,4,5-trichlorohexa-2,4-dien-3-yl acetate (PubChem CID 123504333) has the molecular formula C8H9Cl3O2 and a molecular weight of 243.52 g/mol. Its IUPAC name is 2,4,5-trichlorohexa-2,4-dien-3-yl acetate.

Molecular Properties

Compound Name2,4,5-trichlorohexa-2,4-dien-3-yl acetate
PubChem CID123504333
Molecular FormulaC8H9Cl3O2
Molecular Weight243.52 g/mol
Exact Mass241.97
IUPAC Name2,4,5-trichlorohexa-2,4-dien-3-yl acetate
SMILESCC(=O)OC(=C(C)Cl)C(Cl)=C(C)Cl
InChIInChI=1S/C8H9Cl3O2/c1-4(9)7(11)8(5(2)10)13-6(3)12/h1-3H3
InChIKeyUUFJXLNNVRZSFS-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.52
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-3,4-dichloropent-3-en-2-one
CID 118185098
acetyl acetate;chromium(2+)
CID 19978523
acetyl acetate;hydrochloride
CID 87138027
CID 160689228
CID 160689228
dimethyl 2,3-diacetyloxybut-2-enedioate
CID 8545
aluminum;acetyl acetate;trichloride
CID 86584360
dicalcium;acetyl acetate;hydride
CID 174404063
acetyl acetate;carbanide;gold
CID 87857087
acetyl acetate;zinc;dihydrate
CID 174593639
copper;bis([(E)-2-hydroxy-4-oxopent-2-en-3-yl] acetate)
CID 5363727
prop-1-en-2-yl acetate;1,1,2,2-tetrachloroethene
CID 22272138
acetyl acetate;1,2-dichloroethane
CID 161071038

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichlorohexa-2,4-dien-3-yl acetate?
The IUPAC name of 2,4,5-trichlorohexa-2,4-dien-3-yl acetate (CID 123504333) is 2,4,5-trichlorohexa-2,4-dien-3-yl acetate.
What is the SMILES notation for 2,4,5-trichlorohexa-2,4-dien-3-yl acetate?
The canonical SMILES for 2,4,5-trichlorohexa-2,4-dien-3-yl acetate is CC(=O)OC(=C(C)Cl)C(Cl)=C(C)Cl.
What is the InChIKey of 2,4,5-trichlorohexa-2,4-dien-3-yl acetate?
The InChIKey is UUFJXLNNVRZSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl3O2/c1-4(9)7(11)8(5(2)10)13-6(3)12/h1-3H3.
What are the key properties of 2,4,5-trichlorohexa-2,4-dien-3-yl acetate?
2,4,5-trichlorohexa-2,4-dien-3-yl acetate has a molecular weight of 243.52 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichlorohexa-2,4-dien-3-yl acetate is sourced from PubChem (CID 123504333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).