3-[(2E,4Z)-6-amino-3-propanoylhexa-2,4-dienyl]-4-methylbenzoic acid

C17H21NO3 — CID 143337464

IUPAC3-[(2E,4Z)-6-amino-3-propanoylhexa-2,4-dienyl]-4-methylbenzoic acid
SMILESCCC(=O)C(/C=C\CN)=C/Cc1cc(C(=O)O)ccc1C
InChIInChI=1S/C17H21NO3/c1-3-16(19)13(5-4-10-18)8-9-14-11-15(17(20)21)7-6-12(14)2/h4-8,11H,3,9-10,18H2,1-2H3,(H,20,21)/b5-4-,13-8+
InChIKeyJGEORTIIYFTZOU-YQBUSFMTSA-N
MW287.36 g/mol
LogP2.66
Rot. Bonds7

About 3-[(2E,4Z)-6-amino-3-propanoylhexa-2,4-dienyl]-4-methylbenzoic acid

3-[(2E,4Z)-6-amino-3-propanoylhexa-2,4-dienyl]-4-methylbenzoic acid (PubChem CID 143337464) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[(2E,4Z)-6-amino-3-propanoylhexa-2,4-dienyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2E,4Z)-6-amino-3-propanoylhexa-2,4-dienyl]-4-methylbenzoic acid
PubChem CID143337464
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-[(2E,4Z)-6-amino-3-propanoylhexa-2,4-dienyl]-4-methylbenzoic acid
SMILESCCC(=O)C(/C=C\CN)=C/Cc1cc(C(=O)O)ccc1C
InChIInChI=1S/C17H21NO3/c1-3-16(19)13(5-4-10-18)8-9-14-11-15(17(20)21)7-6-12(14)2/h4-8,11H,3,9-10,18H2,1-2H3,(H,20,21)/b5-4-,13-8+
InChIKeyJGEORTIIYFTZOU-YQBUSFMTSA-N
XLogP2.66
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-enyl)-4-methylbenzoic acid
CID 169463798
3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid
CID 174439216
4-carboxy-2-(3-methylbut-2-enyl)phenolate
CID 54746231
3-benzyl-4-methylbenzoic acid
CID 22349488
1-(4-methyl-3-prop-2-enylphenyl)ethanone
CID 143718324
3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid
CID 134621737
3-ethyl-4-hydroxybenzoic acid;4-hydroxy-3-methylbenzoic acid
CID 70424443
4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid
CID 131839381
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
4-(2-aminopropan-2-yl)-3-ethylbenzoic acid
CID 130408549
3-(2-cyanoethyl)-4-methylbenzoic acid
CID 131050997
4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid
CID 100

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-6-amino-3-propanoylhexa-2,4-dienyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(2E,4Z)-6-amino-3-propanoylhexa-2,4-dienyl]-4-methylbenzoic acid (CID 143337464) is 3-[(2E,4Z)-6-amino-3-propanoylhexa-2,4-dienyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2E,4Z)-6-amino-3-propanoylhexa-2,4-dienyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2E,4Z)-6-amino-3-propanoylhexa-2,4-dienyl]-4-methylbenzoic acid is CCC(=O)C(/C=C\CN)=C/Cc1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[(2E,4Z)-6-amino-3-propanoylhexa-2,4-dienyl]-4-methylbenzoic acid?
The InChIKey is JGEORTIIYFTZOU-YQBUSFMTSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-16(19)13(5-4-10-18)8-9-14-11-15(17(20)21)7-6-12(14)2/h4-8,11H,3,9-10,18H2,1-2H3,(H,20,21)/b5-4-,13-8+.
What are the key properties of 3-[(2E,4Z)-6-amino-3-propanoylhexa-2,4-dienyl]-4-methylbenzoic acid?
3-[(2E,4Z)-6-amino-3-propanoylhexa-2,4-dienyl]-4-methylbenzoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-6-amino-3-propanoylhexa-2,4-dienyl]-4-methylbenzoic acid is sourced from PubChem (CID 143337464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).