(E)-1-chloro-1,2-dideuterio-4-methylpent-1-en-3-one

C6H9ClO — CID 102248178

IUPAC(E)-1-chloro-1,2-dideuterio-4-methylpent-1-en-3-one
SMILES[2H]/C(Cl)=C(/[2H])C(=O)C(C)C
InChIInChI=1S/C6H9ClO/c1-5(2)6(8)3-4-7/h3-5H,1-2H3/b4-3+/i3D,4D
InChIKeyYCDOHSUMKPOXSR-SWIHUIHJSA-N
MW134.60 g/mol
LogP1.96
Rot. Bonds2

About (E)-1-chloro-1,2-dideuterio-4-methylpent-1-en-3-one

(E)-1-chloro-1,2-dideuterio-4-methylpent-1-en-3-one (PubChem CID 102248178) has the molecular formula C6H9ClO and a molecular weight of 134.60 g/mol. Its IUPAC name is (E)-1-chloro-1,2-dideuterio-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-chloro-1,2-dideuterio-4-methylpent-1-en-3-one
PubChem CID102248178
Molecular FormulaC6H9ClO
Molecular Weight134.60 g/mol
Exact Mass134.05
IUPAC Name(E)-1-chloro-1,2-dideuterio-4-methylpent-1-en-3-one
SMILES[2H]/C(Cl)=C(/[2H])C(=O)C(C)C
InChIInChI=1S/C6H9ClO/c1-5(2)6(8)3-4-7/h3-5H,1-2H3/b4-3+/i3D,4D
InChIKeyYCDOHSUMKPOXSR-SWIHUIHJSA-N
XLogP1.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.60
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-amino-6-methylhept-3-ene-2,5-dione
CID 170266164
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one
CID 5378288
2,6-dimethyl-5-oxohept-3-en-3-olate
CID 99939056
bis(5-hydroxy-2-methylhex-4-en-3-one);methanone;ruthenium(2+)
CID 152982295
(Z)-1,2-dichloro-4-methylpent-1-en-3-one
CID 59403646
1-[dimethyl(oxo)-λ6-sulfanylidene]-3-methylbutan-2-one
CID 162406153
(Z)-4-methoxy-2,7-dimethyloct-4-ene-3,6-dione
CID 58193333
(E)-5-methyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enal
CID 176943178
(E)-1-[dimethyl(phenyl)silyl]-4-methylpent-1-en-3-one
CID 23649548
(Z)-5-hydroxy-6-methoxy-2,6-dimethylhept-4-en-3-one
CID 15830314
[2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate
CID 89130039
(4Z)-2,6-dimethyl-5-methylsulfanylhepta-4,6-dien-3-one
CID 101185151

Frequently Asked Questions

What is the IUPAC name of (E)-1-chloro-1,2-dideuterio-4-methylpent-1-en-3-one?
The IUPAC name of (E)-1-chloro-1,2-dideuterio-4-methylpent-1-en-3-one (CID 102248178) is (E)-1-chloro-1,2-dideuterio-4-methylpent-1-en-3-one.
What is the SMILES notation for (E)-1-chloro-1,2-dideuterio-4-methylpent-1-en-3-one?
The canonical SMILES for (E)-1-chloro-1,2-dideuterio-4-methylpent-1-en-3-one is [2H]/C(Cl)=C(/[2H])C(=O)C(C)C.
What is the InChIKey of (E)-1-chloro-1,2-dideuterio-4-methylpent-1-en-3-one?
The InChIKey is YCDOHSUMKPOXSR-SWIHUIHJSA-N. The full InChI is InChI=1S/C6H9ClO/c1-5(2)6(8)3-4-7/h3-5H,1-2H3/b4-3+/i3D,4D.
What are the key properties of (E)-1-chloro-1,2-dideuterio-4-methylpent-1-en-3-one?
(E)-1-chloro-1,2-dideuterio-4-methylpent-1-en-3-one has a molecular weight of 134.60 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-1,2-dideuterio-4-methylpent-1-en-3-one is sourced from PubChem (CID 102248178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).