(E)-1,5-dichloro-4-methylpent-3-en-2-one

C6H8Cl2O — CID 5367734

IUPAC(E)-1,5-dichloro-4-methylpent-3-en-2-one
SMILESC/C(=C\C(=O)CCl)CCl
InChIInChI=1S/C6H8Cl2O/c1-5(3-7)2-6(9)4-8/h2H,3-4H2,1H3/b5-2+
InChIKeyDPGHQOBXNACMLW-GORDUTHDSA-N
MW167.03 g/mol
LogP1.98
Rot. Bonds3

About (E)-1,5-dichloro-4-methylpent-3-en-2-one

(E)-1,5-dichloro-4-methylpent-3-en-2-one (PubChem CID 5367734) has the molecular formula C6H8Cl2O and a molecular weight of 167.03 g/mol. Its IUPAC name is (E)-1,5-dichloro-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-1,5-dichloro-4-methylpent-3-en-2-one
PubChem CID5367734
Molecular FormulaC6H8Cl2O
Molecular Weight167.03 g/mol
Exact Mass166.00
IUPAC Name(E)-1,5-dichloro-4-methylpent-3-en-2-one
SMILESC/C(=C\C(=O)CCl)CCl
InChIInChI=1S/C6H8Cl2O/c1-5(3-7)2-6(9)4-8/h2H,3-4H2,1H3/b5-2+
InChIKeyDPGHQOBXNACMLW-GORDUTHDSA-N
XLogP1.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.03
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-chloro-2,6-dimethylhepta-2,5-dien-4-one;methanol
CID 159580944
1,4,4-trichlorobut-3-en-2-one
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1-chloro-4-phenylpent-3-en-2-one
CID 88656703
[(E)-4-chloro-1-methoxy-3-methylbut-2-enyl] acetate
CID 88810997
(2E,4E,6E)-1,8-dichloro-2,7-dimethylocta-2,4,6-triene
CID 58098457
11-chloro-6,10-dimethylundeca-5,9-dien-2-one
CID 173363850
(Z)-12-methylhenicos-11-en-10-one
CID 122379193
acetic acid;2-chloroacetic acid
CID 87108271
(E)-3-chloro-2-methylprop-1-ene-1-sulfonamide
CID 55301289
(E)-1-chloro-4-methoxybut-3-en-2-one
CID 117273029
(E)-1-chloro-2-methyl-4-methylsulfonylbut-2-ene
CID 12572206
(Z)-5-chloro-4-methoxypent-3-en-2-one
CID 55298173

Frequently Asked Questions

What is the IUPAC name of (E)-1,5-dichloro-4-methylpent-3-en-2-one?
The IUPAC name of (E)-1,5-dichloro-4-methylpent-3-en-2-one (CID 5367734) is (E)-1,5-dichloro-4-methylpent-3-en-2-one.
What is the SMILES notation for (E)-1,5-dichloro-4-methylpent-3-en-2-one?
The canonical SMILES for (E)-1,5-dichloro-4-methylpent-3-en-2-one is C/C(=C\C(=O)CCl)CCl.
What is the InChIKey of (E)-1,5-dichloro-4-methylpent-3-en-2-one?
The InChIKey is DPGHQOBXNACMLW-GORDUTHDSA-N. The full InChI is InChI=1S/C6H8Cl2O/c1-5(3-7)2-6(9)4-8/h2H,3-4H2,1H3/b5-2+.
What are the key properties of (E)-1,5-dichloro-4-methylpent-3-en-2-one?
(E)-1,5-dichloro-4-methylpent-3-en-2-one has a molecular weight of 167.03 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,5-dichloro-4-methylpent-3-en-2-one is sourced from PubChem (CID 5367734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).