2-[(4-chlorophenyl)methylidene]-4-methylpent-4-enal

C13H13ClO — CID 71319704

IUPAC2-[(4-chlorophenyl)methylidene]-4-methylpent-4-enal
SMILESC=C(C)CC(C=O)=Cc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO/c1-10(2)7-12(9-15)8-11-3-5-13(14)6-4-11/h3-6,8-9H,1,7H2,2H3
InChIKeyPJHSABRHLOTXAR-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.89
Rot. Bonds4

About 2-[(4-chlorophenyl)methylidene]-4-methylpent-4-enal

2-[(4-chlorophenyl)methylidene]-4-methylpent-4-enal (PubChem CID 71319704) has the molecular formula C13H13ClO and a molecular weight of 220.70 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylidene]-4-methylpent-4-enal.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylidene]-4-methylpent-4-enal
PubChem CID71319704
Molecular FormulaC13H13ClO
Molecular Weight220.70 g/mol
Exact Mass220.07
IUPAC Name2-[(4-chlorophenyl)methylidene]-4-methylpent-4-enal
SMILESC=C(C)CC(C=O)=Cc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO/c1-10(2)7-12(9-15)8-11-3-5-13(14)6-4-11/h3-6,8-9H,1,7H2,2H3
InChIKeyPJHSABRHLOTXAR-UHFFFAOYSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-3-(4-chlorophenyl)prop-2-enal
CID 134235556
(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
CID 156638476
(E)-3-(4-chlorophenyl)-2-methylprop-2-en-1-ol
CID 12922166
(Z)-3-(chloromethyl)-4-(4-chlorophenyl)but-3-en-2-one
CID 11458843
2-[(4-propan-2-ylphenyl)methylidene]butanal
CID 79014775
(E)-3-(4-chlorophenyl)-2-(trifluoromethyl)prop-2-enal
CID 115040534
(2E)-2-[(4-hydroxyphenyl)methylidene]butanal
CID 82111399
2-[(4-chlorophenyl)methylidene]pentanoic acid
CID 3248442
methyl (E,5E)-5-[(4-chlorophenyl)methylidene]hept-3-enoate
CID 10582512
(Z)-3-(4-chlorophenyl)-2-nitroprop-2-enal
CID 56651385
(2Z)-2-[(4-chlorophenyl)methylidene]-3,3-dimethylbutanoic acid
CID 115042918
2-bromo-3-(4-chlorophenyl)prop-2-enoic acid
CID 4737526

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylidene]-4-methylpent-4-enal?
The IUPAC name of 2-[(4-chlorophenyl)methylidene]-4-methylpent-4-enal (CID 71319704) is 2-[(4-chlorophenyl)methylidene]-4-methylpent-4-enal.
What is the SMILES notation for 2-[(4-chlorophenyl)methylidene]-4-methylpent-4-enal?
The canonical SMILES for 2-[(4-chlorophenyl)methylidene]-4-methylpent-4-enal is C=C(C)CC(C=O)=Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylidene]-4-methylpent-4-enal?
The InChIKey is PJHSABRHLOTXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO/c1-10(2)7-12(9-15)8-11-3-5-13(14)6-4-11/h3-6,8-9H,1,7H2,2H3.
What are the key properties of 2-[(4-chlorophenyl)methylidene]-4-methylpent-4-enal?
2-[(4-chlorophenyl)methylidene]-4-methylpent-4-enal has a molecular weight of 220.70 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylidene]-4-methylpent-4-enal is sourced from PubChem (CID 71319704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).