(4Z)-4-ethenyl-2-[(2-hydroxyacetyl)-methylamino]hepta-4,6-dienoic acid

C12H17NO4 — CID 176961772

IUPAC(4Z)-4-ethenyl-2-[(2-hydroxyacetyl)-methylamino]hepta-4,6-dienoic acid
SMILESC=C/C=C(\C=C)CC(C(=O)O)N(C)C(=O)CO
InChIInChI=1S/C12H17NO4/c1-4-6-9(5-2)7-10(12(16)17)13(3)11(15)8-14/h4-6,10,14H,1-2,7-8H2,3H3,(H,16,17)/b9-6+
InChIKeyQWFAYYGXOCWTRW-RMKNXTFCSA-N
MW239.27 g/mol
LogP0.58
Rot. Bonds7

About (4Z)-4-ethenyl-2-[(2-hydroxyacetyl)-methylamino]hepta-4,6-dienoic acid

(4Z)-4-ethenyl-2-[(2-hydroxyacetyl)-methylamino]hepta-4,6-dienoic acid (PubChem CID 176961772) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (4Z)-4-ethenyl-2-[(2-hydroxyacetyl)-methylamino]hepta-4,6-dienoic acid.

Molecular Properties

Compound Name(4Z)-4-ethenyl-2-[(2-hydroxyacetyl)-methylamino]hepta-4,6-dienoic acid
PubChem CID176961772
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(4Z)-4-ethenyl-2-[(2-hydroxyacetyl)-methylamino]hepta-4,6-dienoic acid
SMILESC=C/C=C(\C=C)CC(C(=O)O)N(C)C(=O)CO
InChIInChI=1S/C12H17NO4/c1-4-6-9(5-2)7-10(12(16)17)13(3)11(15)8-14/h4-6,10,14H,1-2,7-8H2,3H3,(H,16,17)/b9-6+
InChIKeyQWFAYYGXOCWTRW-RMKNXTFCSA-N
XLogP0.58
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4Z)-4-ethenyl-2-[(2-hydroxyacetyl)-methylamino]hepta-4,6-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-hydroxy-2-[methyl(prop-2-enoyl)amino]propanoic acid
CID 176549351
(4Z)-2-amino-4-ethenyl-N-methylhepta-4,6-dienamide
CID 144506280
(3Z)-4-ethenyl-6-methylocta-1,3,7-triene
CID 145342446
(4Z)-2-amino-4-ethenylhepta-4,6-dienal;ethane
CID 142945417
[(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate
CID 164591650
5-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-methyl-5-oxopentanoic acid
CID 142538688
[(2E)-2-ethenylpenta-2,4-dienyl] propan-2-yl carbonate
CID 177245835
(3Z)-3-ethylhexa-1,3,5-triene
CID 22044475
(2S)-4-amino-2-[carboxy(methyl)amino]-4-oxobutanoic acid
CID 175100388
2-[carbonofluoridoyl(methyl)amino]-3-fluoropropanoic acid
CID 143251617
(4Z)-4-ethenylhepta-4,6-dienoyl chloride
CID 143083142
(4Z,6E)-2-amino-4-ethenyl-7-hydroxyocta-4,6-dienoic acid;ethane
CID 163388832

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-ethenyl-2-[(2-hydroxyacetyl)-methylamino]hepta-4,6-dienoic acid?
The IUPAC name of (4Z)-4-ethenyl-2-[(2-hydroxyacetyl)-methylamino]hepta-4,6-dienoic acid (CID 176961772) is (4Z)-4-ethenyl-2-[(2-hydroxyacetyl)-methylamino]hepta-4,6-dienoic acid.
What is the SMILES notation for (4Z)-4-ethenyl-2-[(2-hydroxyacetyl)-methylamino]hepta-4,6-dienoic acid?
The canonical SMILES for (4Z)-4-ethenyl-2-[(2-hydroxyacetyl)-methylamino]hepta-4,6-dienoic acid is C=C/C=C(\C=C)CC(C(=O)O)N(C)C(=O)CO.
What is the InChIKey of (4Z)-4-ethenyl-2-[(2-hydroxyacetyl)-methylamino]hepta-4,6-dienoic acid?
The InChIKey is QWFAYYGXOCWTRW-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-6-9(5-2)7-10(12(16)17)13(3)11(15)8-14/h4-6,10,14H,1-2,7-8H2,3H3,(H,16,17)/b9-6+.
What are the key properties of (4Z)-4-ethenyl-2-[(2-hydroxyacetyl)-methylamino]hepta-4,6-dienoic acid?
(4Z)-4-ethenyl-2-[(2-hydroxyacetyl)-methylamino]hepta-4,6-dienoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-ethenyl-2-[(2-hydroxyacetyl)-methylamino]hepta-4,6-dienoic acid is sourced from PubChem (CID 176961772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).