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

C12H12Cl2O — CID 79179750

IUPAC1-(2,6-dichlorophenyl)-4-methylpent-4-en-2-one
SMILESC=C(C)CC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C12H12Cl2O/c1-8(2)6-9(15)7-10-11(13)4-3-5-12(10)14/h3-5H,1,6-7H2,2H3
InChIKeyFAGWGQIWAQDTGA-UHFFFAOYSA-N
MW243.13 g/mol
LogP4.07
Rot. Bonds4

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

1-(2,6-dichlorophenyl)-4-methylpent-4-en-2-one (PubChem CID 79179750) has the molecular formula C12H12Cl2O and a molecular weight of 243.13 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-4-methylpent-4-en-2-one.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-4-methylpent-4-en-2-one
PubChem CID79179750
Molecular FormulaC12H12Cl2O
Molecular Weight243.13 g/mol
Exact Mass242.03
IUPAC Name1-(2,6-dichlorophenyl)-4-methylpent-4-en-2-one
SMILESC=C(C)CC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C12H12Cl2O/c1-8(2)6-9(15)7-10-11(13)4-3-5-12(10)14/h3-5H,1,6-7H2,2H3
InChIKeyFAGWGQIWAQDTGA-UHFFFAOYSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-6-fluorophenyl)-5-methylhex-5-en-2-one
CID 114473539
(E)-3-[(2,6-dichlorophenyl)methyl]-4-hydroxypent-3-en-2-one
CID 7075005
1-(2-chlorophenyl)-3-(2,6-dichlorophenyl)propan-2-one
CID 63409565
4-amino-1-(2,6-dichlorophenyl)-4-methylpentan-2-one
CID 116580998
1-(2,6-dichlorophenyl)heptan-2-one
CID 62621571
1-(2,6-dichlorophenyl)-4-methoxybutan-2-one
CID 62620067
N-(2-chloroprop-2-enyl)-2-(2,6-dichlorophenyl)acetamide
CID 115636770
1-(2-chlorophenyl)sulfanyl-4-methylpent-4-en-2-one
CID 79177144
methyl (2Z)-2-[[3-(2,6-dichlorophenyl)-2-oxopropyl]hydrazinylidene]propanoate
CID 87466621
1-(3-chloro-2-fluorophenyl)-3-methylbut-3-en-1-one
CID 79178675
sodium 2-(2,6-dichlorophenyl)acetate
CID 153409108
2-(2,6-dichlorophenyl)-N-[2-(ethylamino)ethyl]acetamide
CID 119509040

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-4-methylpent-4-en-2-one?
The IUPAC name of 1-(2,6-dichlorophenyl)-4-methylpent-4-en-2-one (CID 79179750) is 1-(2,6-dichlorophenyl)-4-methylpent-4-en-2-one.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-4-methylpent-4-en-2-one?
The canonical SMILES for 1-(2,6-dichlorophenyl)-4-methylpent-4-en-2-one is C=C(C)CC(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-4-methylpent-4-en-2-one?
The InChIKey is FAGWGQIWAQDTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O/c1-8(2)6-9(15)7-10-11(13)4-3-5-12(10)14/h3-5H,1,6-7H2,2H3.
What are the key properties of 1-(2,6-dichlorophenyl)-4-methylpent-4-en-2-one?
1-(2,6-dichlorophenyl)-4-methylpent-4-en-2-one has a molecular weight of 243.13 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-4-methylpent-4-en-2-one is sourced from PubChem (CID 79179750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).