(E)-3,4-dichloropent-3-en-2-one

C5H6Cl2O — CID 118185098

IUPAC(E)-3,4-dichloropent-3-en-2-one
SMILESCC(=O)/C(Cl)=C(/C)Cl
InChIInChI=1S/C5H6Cl2O/c1-3(6)5(7)4(2)8/h1-2H3/b5-3+
InChIKeyMEHNLCFFKZEGSO-HWKANZROSA-N
MW153.01 g/mol
LogP2.28
Rot. Bonds1

About (E)-3,4-dichloropent-3-en-2-one

(E)-3,4-dichloropent-3-en-2-one (PubChem CID 118185098) has the molecular formula C5H6Cl2O and a molecular weight of 153.01 g/mol. Its IUPAC name is (E)-3,4-dichloropent-3-en-2-one.

Molecular Properties

Compound Name(E)-3,4-dichloropent-3-en-2-one
PubChem CID118185098
Molecular FormulaC5H6Cl2O
Molecular Weight153.01 g/mol
Exact Mass151.98
IUPAC Name(E)-3,4-dichloropent-3-en-2-one
SMILESCC(=O)/C(Cl)=C(/C)Cl
InChIInChI=1S/C5H6Cl2O/c1-3(6)5(7)4(2)8/h1-2H3/b5-3+
InChIKeyMEHNLCFFKZEGSO-HWKANZROSA-N
XLogP2.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.01
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-methoxypent-3-en-2-one
CID 522222
acetyl chloride;methane
CID 161264261
carbonyl dichloride;propan-2-one
CID 161102507
2,4,5-trichlorohexa-2,4-dien-3-yl acetate
CID 123504333
3-chloro-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
CID 7147675
acetyl chloride;bis(trichloroalumane)
CID 11121501
cesium 2-oxopropanoate
CID 23676701
2,3-dimethylbut-2-enedioyl dichloride
CID 123868279
4,4-dichloro-3-(trichloromethyl)but-3-en-2-one
CID 119096900
zinc;2-oxopropanoate;trihydrate
CID 18364061
calcium;2-oxopropanoate;trihydrate
CID 18324280
acetyl chloride;1,2-dichloroethane
CID 159411616

Frequently Asked Questions

What is the IUPAC name of (E)-3,4-dichloropent-3-en-2-one?
The IUPAC name of (E)-3,4-dichloropent-3-en-2-one (CID 118185098) is (E)-3,4-dichloropent-3-en-2-one.
What is the SMILES notation for (E)-3,4-dichloropent-3-en-2-one?
The canonical SMILES for (E)-3,4-dichloropent-3-en-2-one is CC(=O)/C(Cl)=C(/C)Cl.
What is the InChIKey of (E)-3,4-dichloropent-3-en-2-one?
The InChIKey is MEHNLCFFKZEGSO-HWKANZROSA-N. The full InChI is InChI=1S/C5H6Cl2O/c1-3(6)5(7)4(2)8/h1-2H3/b5-3+.
What are the key properties of (E)-3,4-dichloropent-3-en-2-one?
(E)-3,4-dichloropent-3-en-2-one has a molecular weight of 153.01 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4-dichloropent-3-en-2-one is sourced from PubChem (CID 118185098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).