(Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one

C12H12Cl2O — CID 92531585

IUPAC(Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one
SMILESCC(C)C(=O)/C=C\c1c(Cl)cccc1Cl
InChIInChI=1S/C12H12Cl2O/c1-8(2)12(15)7-6-9-10(13)4-3-5-11(9)14/h3-8H,1-2H3/b7-6-
InChIKeyLMUXWATZTPXMQG-SREVYHEPSA-N
MW243.13 g/mol
LogP4.23
Rot. Bonds3

About (Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one

(Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one (PubChem CID 92531585) has the molecular formula C12H12Cl2O and a molecular weight of 243.13 g/mol. Its IUPAC name is (Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name(Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one
PubChem CID92531585
Molecular FormulaC12H12Cl2O
Molecular Weight243.13 g/mol
Exact Mass242.03
IUPAC Name(Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one
SMILESCC(C)C(=O)/C=C\c1c(Cl)cccc1Cl
InChIInChI=1S/C12H12Cl2O/c1-8(2)12(15)7-6-9-10(13)4-3-5-11(9)14/h3-8H,1-2H3/b7-6-
InChIKeyLMUXWATZTPXMQG-SREVYHEPSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 54.23
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

(Z)-4-(2,6-dichlorophenyl)but-3-en-2-one
CID 42556106
(E)-3-(2,6-dichlorophenyl)-N,N-bis(2-methylpropyl)prop-2-enamide
CID 6026974
(E)-3-(2,6-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884301
(E)-1-(6-acetyl-3-chloro-2-fluorophenyl)-4-methylpent-1-en-3-one
CID 90441381
(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418447
(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
CID 6284815
(E)-3-(2,6-dichlorophenyl)-1-[4-[(Z)-2-hydroxy-3-methylbut-1-enoxy]phenyl]prop-2-en-1-one
CID 141305455
tert-butyl (E)-4-(2,6-dichlorophenyl)-2-oxobut-3-enoate
CID 71518628
N-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide
CID 5055234
methyl 5-(2,6-dichlorophenyl)-2-(ethyliminomethyl)-3-oxopent-4-enoate
CID 54101797
2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid
CID 77061324
methyl N-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenyl]carbamate
CID 55804764

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one?
The IUPAC name of (Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one (CID 92531585) is (Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one.
What is the SMILES notation for (Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one?
The canonical SMILES for (Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one is CC(C)C(=O)/C=C\c1c(Cl)cccc1Cl.
What is the InChIKey of (Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one?
The InChIKey is LMUXWATZTPXMQG-SREVYHEPSA-N. The full InChI is InChI=1S/C12H12Cl2O/c1-8(2)12(15)7-6-9-10(13)4-3-5-11(9)14/h3-8H,1-2H3/b7-6-.
What are the key properties of (Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one?
(Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one has a molecular weight of 243.13 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one is sourced from PubChem (CID 92531585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).