(E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoic acid

C8H11NO3 — CID 135304747

IUPAC(E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoic acid
SMILESCC(=O)/C=C/C(C(=O)O)=C(\C)N
InChIInChI=1S/C8H11NO3/c1-5(10)3-4-7(6(2)9)8(11)12/h3-4H,9H2,1-2H3,(H,11,12)/b4-3+,7-6-
InChIKeyQUQJXXXGCAQJLF-FDTUMDBZSA-N
MW169.18 g/mol
LogP0.45
Rot. Bonds3

About (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoic acid

(E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoic acid (PubChem CID 135304747) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoic acid.

Molecular Properties

Compound Name(E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoic acid
PubChem CID135304747
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoic acid
SMILESCC(=O)/C=C/C(C(=O)O)=C(\C)N
InChIInChI=1S/C8H11NO3/c1-5(10)3-4-7(6(2)9)8(11)12/h3-4H,9H2,1-2H3,(H,11,12)/b4-3+,7-6-
InChIKeyQUQJXXXGCAQJLF-FDTUMDBZSA-N
XLogP0.45
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.45
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

(E)-hex-3-ene-2,5-dione
CID 5363639
tert-butyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate
CID 102484674
(Z)-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid
CID 158960981
4-oxopent-2-enoic acid;hydrochloride
CID 174728720
3-amino-2-methylbut-2-enoic acid
CID 6713463
(E)-2-amino-4-oxopent-2-enoic acid
CID 45085327
(2Z,4E)-1-hydroxy-1,6-dioxohepta-2,4-dien-2-olate
CID 54724589
N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid
CID 173038911
tris(4-amino-4-hydroxybut-3-en-2-one);iron
CID 147271636
(3E,5Z,7E)-deca-3,5,7-triene-2,9-dione
CID 10749538
but-2-en-2-ol;urea
CID 173334764
pent-3-en-2-one
CID 12248

Frequently Asked Questions

What is the IUPAC name of (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoic acid?
The IUPAC name of (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoic acid (CID 135304747) is (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoic acid.
What is the SMILES notation for (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoic acid?
The canonical SMILES for (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoic acid is CC(=O)/C=C/C(C(=O)O)=C(\C)N.
What is the InChIKey of (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoic acid?
The InChIKey is QUQJXXXGCAQJLF-FDTUMDBZSA-N. The full InChI is InChI=1S/C8H11NO3/c1-5(10)3-4-7(6(2)9)8(11)12/h3-4H,9H2,1-2H3,(H,11,12)/b4-3+,7-6-.
What are the key properties of (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoic acid?
(E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoic acid is sourced from PubChem (CID 135304747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).