1,1,2,2,2-pentachloroethyl (E)-but-2-enoate

C6H5Cl5O2 — CID 174296915

IUPAC1,1,2,2,2-pentachloroethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6H5Cl5O2/c1-2-3-4(12)13-6(10,11)5(7,8)9/h2-3H,1H3/b3-2+
InChIKeyFXWDHUCJJXFYTE-NSCUHMNNSA-N
MW286.37 g/mol
LogP3.61
Rot. Bonds2

About 1,1,2,2,2-pentachloroethyl (E)-but-2-enoate

1,1,2,2,2-pentachloroethyl (E)-but-2-enoate (PubChem CID 174296915) has the molecular formula C6H5Cl5O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1,1,2,2,2-pentachloroethyl (E)-but-2-enoate.

Molecular Properties

Compound Name1,1,2,2,2-pentachloroethyl (E)-but-2-enoate
PubChem CID174296915
Molecular FormulaC6H5Cl5O2
Molecular Weight286.37 g/mol
Exact Mass283.87
IUPAC Name1,1,2,2,2-pentachloroethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6H5Cl5O2/c1-2-3-4(12)13-6(10,11)5(7,8)9/h2-3H,1H3/b3-2+
InChIKeyFXWDHUCJJXFYTE-NSCUHMNNSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethoxypropyl but-2-enoate
CID 173408111
methyl but-2-enoate;hydrochloride
CID 174681562
2,3,3-trimethylhexan-2-yl (E)-but-2-enoate
CID 155110000
(3-ethyl-1-phosphonooxypentan-3-yl) but-2-enoate
CID 141128062
2,2-dimethylpropyl (Z)-but-2-enoate
CID 144512748
[3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate
CID 151270898
3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
CID 101312230
butan-2-yl 2-but-2-enoyloxy-2-methylpropanoate
CID 166141613
hepta-2,5-dien-4-one
CID 54179619
tert-butyl (2E,4E)-octa-2,4,6-trienoate
CID 131887303
(1,1-dihydroxy-2-phenylethyl) (E)-but-2-enoate
CID 87791035
1-hydroxyethenyl (E)-but-2-enoate
CID 141389203

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentachloroethyl (E)-but-2-enoate?
The IUPAC name of 1,1,2,2,2-pentachloroethyl (E)-but-2-enoate (CID 174296915) is 1,1,2,2,2-pentachloroethyl (E)-but-2-enoate.
What is the SMILES notation for 1,1,2,2,2-pentachloroethyl (E)-but-2-enoate?
The canonical SMILES for 1,1,2,2,2-pentachloroethyl (E)-but-2-enoate is C/C=C/C(=O)OC(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,2,2,2-pentachloroethyl (E)-but-2-enoate?
The InChIKey is FXWDHUCJJXFYTE-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H5Cl5O2/c1-2-3-4(12)13-6(10,11)5(7,8)9/h2-3H,1H3/b3-2+.
What are the key properties of 1,1,2,2,2-pentachloroethyl (E)-but-2-enoate?
1,1,2,2,2-pentachloroethyl (E)-but-2-enoate has a molecular weight of 286.37 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,2-pentachloroethyl (E)-but-2-enoate is sourced from PubChem (CID 174296915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).