5-[[(Z)-hex-4-enylidene]amino]-4-methylcyclohepta-1,3,5-triene-1-carboxylic acid

C15H19NO2 — CID 143237230

IUPAC5-[[(Z)-hex-4-enylidene]amino]-4-methylcyclohepta-1,3,5-triene-1-carboxylic acid
SMILESC/C=C\CC/C=N/C1=CCC(C(=O)O)=CC=C1C
InChIInChI=1S/C15H19NO2/c1-3-4-5-6-11-16-14-10-9-13(15(17)18)8-7-12(14)2/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,17,18)/b4-3-,16-11+
InChIKeyQCFNWOWCQVHYOI-UECDWNJHSA-N
MW245.32 g/mol
LogP3.66
Rot. Bonds5

About 5-[[(Z)-hex-4-enylidene]amino]-4-methylcyclohepta-1,3,5-triene-1-carboxylic acid

5-[[(Z)-hex-4-enylidene]amino]-4-methylcyclohepta-1,3,5-triene-1-carboxylic acid (PubChem CID 143237230) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 5-[[(Z)-hex-4-enylidene]amino]-4-methylcyclohepta-1,3,5-triene-1-carboxylic acid.

Molecular Properties

Compound Name5-[[(Z)-hex-4-enylidene]amino]-4-methylcyclohepta-1,3,5-triene-1-carboxylic acid
PubChem CID143237230
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name5-[[(Z)-hex-4-enylidene]amino]-4-methylcyclohepta-1,3,5-triene-1-carboxylic acid
SMILESC/C=C\CC/C=N/C1=CCC(C(=O)O)=CC=C1C
InChIInChI=1S/C15H19NO2/c1-3-4-5-6-11-16-14-10-9-13(15(17)18)8-7-12(14)2/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,17,18)/b4-3-,16-11+
InChIKeyQCFNWOWCQVHYOI-UECDWNJHSA-N
XLogP3.66
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(Z)-hex-4-enylidene]amino]-4-methylcyclohepta-1,3,5-triene-1-carboxylic acid?
The IUPAC name of 5-[[(Z)-hex-4-enylidene]amino]-4-methylcyclohepta-1,3,5-triene-1-carboxylic acid (CID 143237230) is 5-[[(Z)-hex-4-enylidene]amino]-4-methylcyclohepta-1,3,5-triene-1-carboxylic acid.
What is the SMILES notation for 5-[[(Z)-hex-4-enylidene]amino]-4-methylcyclohepta-1,3,5-triene-1-carboxylic acid?
The canonical SMILES for 5-[[(Z)-hex-4-enylidene]amino]-4-methylcyclohepta-1,3,5-triene-1-carboxylic acid is C/C=C\CC/C=N/C1=CCC(C(=O)O)=CC=C1C.
What is the InChIKey of 5-[[(Z)-hex-4-enylidene]amino]-4-methylcyclohepta-1,3,5-triene-1-carboxylic acid?
The InChIKey is QCFNWOWCQVHYOI-UECDWNJHSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-4-5-6-11-16-14-10-9-13(15(17)18)8-7-12(14)2/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,17,18)/b4-3-,16-11+.
What are the key properties of 5-[[(Z)-hex-4-enylidene]amino]-4-methylcyclohepta-1,3,5-triene-1-carboxylic acid?
5-[[(Z)-hex-4-enylidene]amino]-4-methylcyclohepta-1,3,5-triene-1-carboxylic acid has a molecular weight of 245.32 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(Z)-hex-4-enylidene]amino]-4-methylcyclohepta-1,3,5-triene-1-carboxylic acid is sourced from PubChem (CID 143237230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).