(E)-7-amino-4-oxooct-2-enedioic acid

C8H11NO5 — CID 88902082

IUPAC(E)-7-amino-4-oxooct-2-enedioic acid
SMILESNC(CCC(=O)/C=C/C(=O)O)C(=O)O
InChIInChI=1S/C8H11NO5/c9-6(8(13)14)3-1-5(10)2-4-7(11)12/h2,4,6H,1,3,9H2,(H,11,12)(H,13,14)/b4-2+
InChIKeyOVJIVSWSNIWZAI-DUXPYHPUSA-N
MW201.18 g/mol
LogP-0.61
Rot. Bonds6

About (E)-7-amino-4-oxooct-2-enedioic acid

(E)-7-amino-4-oxooct-2-enedioic acid (PubChem CID 88902082) has the molecular formula C8H11NO5 and a molecular weight of 201.18 g/mol. Its IUPAC name is (E)-7-amino-4-oxooct-2-enedioic acid.

Molecular Properties

Compound Name(E)-7-amino-4-oxooct-2-enedioic acid
PubChem CID88902082
Molecular FormulaC8H11NO5
Molecular Weight201.18 g/mol
Exact Mass201.06
IUPAC Name(E)-7-amino-4-oxooct-2-enedioic acid
SMILESNC(CCC(=O)/C=C/C(=O)O)C(=O)O
InChIInChI=1S/C8H11NO5/c9-6(8(13)14)3-1-5(10)2-4-7(11)12/h2,4,6H,1,3,9H2,(H,11,12)(H,13,14)/b4-2+
InChIKeyOVJIVSWSNIWZAI-DUXPYHPUSA-N
XLogP-0.61
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-aminopentanedioic acid;but-2-enedioic acid
CID 173039009
2-aminopentanedioic acid;(E)-4-methoxy-4-oxobut-2-enoic acid
CID 145267692
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
2-aminobutanedioic acid;but-2-enedioic acid
CID 173065727
2-amino-3-sulfanylpropanoic acid;(E)-but-2-enedioic acid
CID 87968170
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976

Frequently Asked Questions

What is the IUPAC name of (E)-7-amino-4-oxooct-2-enedioic acid?
The IUPAC name of (E)-7-amino-4-oxooct-2-enedioic acid (CID 88902082) is (E)-7-amino-4-oxooct-2-enedioic acid.
What is the SMILES notation for (E)-7-amino-4-oxooct-2-enedioic acid?
The canonical SMILES for (E)-7-amino-4-oxooct-2-enedioic acid is NC(CCC(=O)/C=C/C(=O)O)C(=O)O.
What is the InChIKey of (E)-7-amino-4-oxooct-2-enedioic acid?
The InChIKey is OVJIVSWSNIWZAI-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H11NO5/c9-6(8(13)14)3-1-5(10)2-4-7(11)12/h2,4,6H,1,3,9H2,(H,11,12)(H,13,14)/b4-2+.
What are the key properties of (E)-7-amino-4-oxooct-2-enedioic acid?
(E)-7-amino-4-oxooct-2-enedioic acid has a molecular weight of 201.18 g/mol, XLogP of -0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-amino-4-oxooct-2-enedioic acid is sourced from PubChem (CID 88902082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).