5-[4-(3-methylidene-5-oxohexyl)anilino]hex-5-enal

C19H25NO2 — CID 142954803

IUPAC5-[4-(3-methylidene-5-oxohexyl)anilino]hex-5-enal
SMILESC=C(CCc1ccc(NC(=C)CCCC=O)cc1)CC(C)=O
InChIInChI=1S/C19H25NO2/c1-15(14-17(3)22)7-8-18-9-11-19(12-10-18)20-16(2)6-4-5-13-21/h9-13,20H,1-2,4-8,14H2,3H3
InChIKeyCFNPAKGPDIENNG-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.45
Rot. Bonds11

About 5-[4-(3-methylidene-5-oxohexyl)anilino]hex-5-enal

5-[4-(3-methylidene-5-oxohexyl)anilino]hex-5-enal (PubChem CID 142954803) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 5-[4-(3-methylidene-5-oxohexyl)anilino]hex-5-enal.

Molecular Properties

Compound Name5-[4-(3-methylidene-5-oxohexyl)anilino]hex-5-enal
PubChem CID142954803
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name5-[4-(3-methylidene-5-oxohexyl)anilino]hex-5-enal
SMILESC=C(CCc1ccc(NC(=C)CCCC=O)cc1)CC(C)=O
InChIInChI=1S/C19H25NO2/c1-15(14-17(3)22)7-8-18-9-11-19(12-10-18)20-16(2)6-4-5-13-21/h9-13,20H,1-2,4-8,14H2,3H3
InChIKeyCFNPAKGPDIENNG-UHFFFAOYSA-N
XLogP4.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-[4-(3,5-dioxohexyl)phenyl]-N',N'-diethylpentanediamide
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4-(4-but-3-enylphenyl)butan-2-one
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5-(4-acetamidophenyl)pentanoic acid
CID 82255364
N-[4-(2-hydroxyethyl)phenyl]acetamide
CID 3295905
3-(4-acetylphenyl)propanal
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4-(4-bromophenyl)butan-2-one;ethane
CID 142922881

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-methylidene-5-oxohexyl)anilino]hex-5-enal?
The IUPAC name of 5-[4-(3-methylidene-5-oxohexyl)anilino]hex-5-enal (CID 142954803) is 5-[4-(3-methylidene-5-oxohexyl)anilino]hex-5-enal.
What is the SMILES notation for 5-[4-(3-methylidene-5-oxohexyl)anilino]hex-5-enal?
The canonical SMILES for 5-[4-(3-methylidene-5-oxohexyl)anilino]hex-5-enal is C=C(CCc1ccc(NC(=C)CCCC=O)cc1)CC(C)=O.
What is the InChIKey of 5-[4-(3-methylidene-5-oxohexyl)anilino]hex-5-enal?
The InChIKey is CFNPAKGPDIENNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-15(14-17(3)22)7-8-18-9-11-19(12-10-18)20-16(2)6-4-5-13-21/h9-13,20H,1-2,4-8,14H2,3H3.
What are the key properties of 5-[4-(3-methylidene-5-oxohexyl)anilino]hex-5-enal?
5-[4-(3-methylidene-5-oxohexyl)anilino]hex-5-enal has a molecular weight of 299.41 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-methylidene-5-oxohexyl)anilino]hex-5-enal is sourced from PubChem (CID 142954803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).