(3E,5E)-5-amino-3-ethenyl-2-oxoocta-3,5,7-trienoic acid;ethane

C12H17NO3 — CID 143019358

IUPAC(3E,5E)-5-amino-3-ethenyl-2-oxoocta-3,5,7-trienoic acid;ethane
SMILESC=C/C=C(N)\C=C(/C=C)C(=O)C(=O)O.CC
InChIInChI=1S/C10H11NO3.C2H6/c1-3-5-8(11)6-7(4-2)9(12)10(13)14;1-2/h3-6H,1-2,11H2,(H,13,14);1-2H3/b7-6+,8-5+;
InChIKeyJNZMCTXXTIVBIV-SGVYSVLESA-N
MW223.27 g/mol
LogP1.81
Rot. Bonds5

About (3E,5E)-5-amino-3-ethenyl-2-oxoocta-3,5,7-trienoic acid;ethane

(3E,5E)-5-amino-3-ethenyl-2-oxoocta-3,5,7-trienoic acid;ethane (PubChem CID 143019358) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (3E,5E)-5-amino-3-ethenyl-2-oxoocta-3,5,7-trienoic acid;ethane.

Molecular Properties

Compound Name(3E,5E)-5-amino-3-ethenyl-2-oxoocta-3,5,7-trienoic acid;ethane
PubChem CID143019358
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(3E,5E)-5-amino-3-ethenyl-2-oxoocta-3,5,7-trienoic acid;ethane
SMILESC=C/C=C(N)\C=C(/C=C)C(=O)C(=O)O.CC
InChIInChI=1S/C10H11NO3.C2H6/c1-3-5-8(11)6-7(4-2)9(12)10(13)14;1-2/h3-6H,1-2,11H2,(H,13,14);1-2H3/b7-6+,8-5+;
InChIKeyJNZMCTXXTIVBIV-SGVYSVLESA-N
XLogP1.81
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(1-aminoethylideneamino)methylidene]but-3-enoic acid
CID 123481340
ethane;(2E)-2-[(E)-1-hydrazinylprop-1-enyl]penta-2,4-dienoic acid
CID 143594011
(2E)-2-(methyliminomethyl)penta-2,4-dienamide
CID 143715674
ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one
CID 142285678
ethane;(2Z)-2-(methylideneamino)penta-2,4-dienamide
CID 144623229
(2E,4Z)-2-ethenylhepta-2,4,6-trienoic acid
CID 129259251
(3E,5Z,7Z)-5,8-diamino-3-[(methylideneamino)methylidene]octa-1,5,7-trien-4-one
CID 169189998
(2E)-2-[(E)-2-amino-2-(2-methylpropanoylamino)ethenyl]penta-2,4-dienoic acid
CID 163636212
2-ethenylbut-2-enedioic acid
CID 54086749
ethane;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173217491
(2E)-2-[(E)-1-hydroxyprop-1-enyl]penta-2,4-dienoic acid
CID 143334790
(2E,3Z)-3-methyl-2-prop-2-enylidenehexa-3,5-dienoic acid
CID 143334780

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-amino-3-ethenyl-2-oxoocta-3,5,7-trienoic acid;ethane?
The IUPAC name of (3E,5E)-5-amino-3-ethenyl-2-oxoocta-3,5,7-trienoic acid;ethane (CID 143019358) is (3E,5E)-5-amino-3-ethenyl-2-oxoocta-3,5,7-trienoic acid;ethane.
What is the SMILES notation for (3E,5E)-5-amino-3-ethenyl-2-oxoocta-3,5,7-trienoic acid;ethane?
The canonical SMILES for (3E,5E)-5-amino-3-ethenyl-2-oxoocta-3,5,7-trienoic acid;ethane is C=C/C=C(N)\C=C(/C=C)C(=O)C(=O)O.CC.
What is the InChIKey of (3E,5E)-5-amino-3-ethenyl-2-oxoocta-3,5,7-trienoic acid;ethane?
The InChIKey is JNZMCTXXTIVBIV-SGVYSVLESA-N. The full InChI is InChI=1S/C10H11NO3.C2H6/c1-3-5-8(11)6-7(4-2)9(12)10(13)14;1-2/h3-6H,1-2,11H2,(H,13,14);1-2H3/b7-6+,8-5+;.
What are the key properties of (3E,5E)-5-amino-3-ethenyl-2-oxoocta-3,5,7-trienoic acid;ethane?
(3E,5E)-5-amino-3-ethenyl-2-oxoocta-3,5,7-trienoic acid;ethane has a molecular weight of 223.27 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-amino-3-ethenyl-2-oxoocta-3,5,7-trienoic acid;ethane is sourced from PubChem (CID 143019358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).