5-(2,4-dichlorophenyl)-2,4-dimethylpent-4-enal

C13H14Cl2O — CID 54123935

IUPAC5-(2,4-dichlorophenyl)-2,4-dimethylpent-4-enal
SMILESCC(=Cc1ccc(Cl)cc1Cl)CC(C)C=O
InChIInChI=1S/C13H14Cl2O/c1-9(5-10(2)8-16)6-11-3-4-12(14)7-13(11)15/h3-4,6-8,10H,5H2,1-2H3
InChIKeyNPQPCPWQFLLDRG-UHFFFAOYSA-N
MW257.16 g/mol
LogP4.62
Rot. Bonds4

About 5-(2,4-dichlorophenyl)-2,4-dimethylpent-4-enal

5-(2,4-dichlorophenyl)-2,4-dimethylpent-4-enal (PubChem CID 54123935) has the molecular formula C13H14Cl2O and a molecular weight of 257.16 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-2,4-dimethylpent-4-enal.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-2,4-dimethylpent-4-enal
PubChem CID54123935
Molecular FormulaC13H14Cl2O
Molecular Weight257.16 g/mol
Exact Mass256.04
IUPAC Name5-(2,4-dichlorophenyl)-2,4-dimethylpent-4-enal
SMILESCC(=Cc1ccc(Cl)cc1Cl)CC(C)C=O
InChIInChI=1S/C13H14Cl2O/c1-9(5-10(2)8-16)6-11-3-4-12(14)7-13(11)15/h3-4,6-8,10H,5H2,1-2H3
InChIKeyNPQPCPWQFLLDRG-UHFFFAOYSA-N
XLogP4.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dichlorophenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79338180
3-(2,4-dichlorophenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79340831
(E)-4-(2,4-dichlorophenyl)-3-methylbut-3-en-2-ol
CID 103091134
3-(2,4-dichlorophenyl)-2-methylpropanal
CID 91884147
N-[3-(2,4-dichlorophenyl)-2-methylprop-2-enyl]cyclopropanamine
CID 79340534
1-(2,4-dichlorophenyl)-N-propan-2-yloxyprop-1-en-2-amine
CID 91236046
N-[(Z)-1-(2,4-dichlorophenyl)-2-hydroxy-3,4-dimethylpent-1-en-3-yl]formamide
CID 89145055
2,4-dichloro-1-(2,2-difluoroethenyl)benzene
CID 101499085
2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241595
(E)-4-(2,4-dichlorophenyl)but-3-enal
CID 87333771
1-[(Z)-3-bromo-2-methylprop-1-enyl]-4-chloro-2-fluorobenzene
CID 114867400
3-(2,4-dichlorophenyl)prop-2-enal
CID 4193011

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-2,4-dimethylpent-4-enal?
The IUPAC name of 5-(2,4-dichlorophenyl)-2,4-dimethylpent-4-enal (CID 54123935) is 5-(2,4-dichlorophenyl)-2,4-dimethylpent-4-enal.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-2,4-dimethylpent-4-enal?
The canonical SMILES for 5-(2,4-dichlorophenyl)-2,4-dimethylpent-4-enal is CC(=Cc1ccc(Cl)cc1Cl)CC(C)C=O.
What is the InChIKey of 5-(2,4-dichlorophenyl)-2,4-dimethylpent-4-enal?
The InChIKey is NPQPCPWQFLLDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O/c1-9(5-10(2)8-16)6-11-3-4-12(14)7-13(11)15/h3-4,6-8,10H,5H2,1-2H3.
What are the key properties of 5-(2,4-dichlorophenyl)-2,4-dimethylpent-4-enal?
5-(2,4-dichlorophenyl)-2,4-dimethylpent-4-enal has a molecular weight of 257.16 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-2,4-dimethylpent-4-enal is sourced from PubChem (CID 54123935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).