1-(3,4-dichlorophenyl)-5-methylhex-5-en-2-one

C13H14Cl2O — CID 114473519

IUPAC1-(3,4-dichlorophenyl)-5-methylhex-5-en-2-one
SMILESC=C(C)CCC(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2O/c1-9(2)3-5-11(16)7-10-4-6-12(14)13(15)8-10/h4,6,8H,1,3,5,7H2,2H3
InChIKeyYPBGZAULASWPML-UHFFFAOYSA-N
MW257.16 g/mol
LogP4.46
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-5-methylhex-5-en-2-one

1-(3,4-dichlorophenyl)-5-methylhex-5-en-2-one (PubChem CID 114473519) has the molecular formula C13H14Cl2O and a molecular weight of 257.16 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-5-methylhex-5-en-2-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-5-methylhex-5-en-2-one
PubChem CID114473519
Molecular FormulaC13H14Cl2O
Molecular Weight257.16 g/mol
Exact Mass256.04
IUPAC Name1-(3,4-dichlorophenyl)-5-methylhex-5-en-2-one
SMILESC=C(C)CCC(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2O/c1-9(2)3-5-11(16)7-10-4-6-12(14)13(15)8-10/h4,6,8H,1,3,5,7H2,2H3
InChIKeyYPBGZAULASWPML-UHFFFAOYSA-N
XLogP4.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 54.46
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-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one
CID 114473536
1,2-dichloro-4-(3-methylbut-3-enyl)benzene
CID 24722016
1-(3,4-dichlorophenyl)-4-methoxybutan-2-one
CID 62619888
ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate
CID 63901312
1-(4-aminophenyl)-3-(3,4-dichlorophenyl)propan-2-one
CID 116549406
1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propan-2-one
CID 39445145
1-(3,4-dichlorophenyl)-4-methylpent-3-en-2-one
CID 79190694
1-(2,6-dichlorophenyl)-3-(3,4-dichlorophenyl)propan-2-one
CID 63409363
5-methyl-1-pyridin-3-ylhex-5-en-2-one
CID 114473524
1,5-bis(3,4-dichlorophenyl)pentan-3-one
CID 70057291
2-(3,4-dichlorophenyl)-N,N-dimethylacetamide
CID 14740023
1-(3-chloro-4-methylphenyl)pentan-2-one
CID 159318556

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-5-methylhex-5-en-2-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-5-methylhex-5-en-2-one (CID 114473519) is 1-(3,4-dichlorophenyl)-5-methylhex-5-en-2-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-5-methylhex-5-en-2-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-5-methylhex-5-en-2-one is C=C(C)CCC(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-5-methylhex-5-en-2-one?
The InChIKey is YPBGZAULASWPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O/c1-9(2)3-5-11(16)7-10-4-6-12(14)13(15)8-10/h4,6,8H,1,3,5,7H2,2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-5-methylhex-5-en-2-one?
1-(3,4-dichlorophenyl)-5-methylhex-5-en-2-one has a molecular weight of 257.16 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-5-methylhex-5-en-2-one is sourced from PubChem (CID 114473519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).