(E)-4-methoxy-4-oxobut-2-enoic acid

C5H6O4 — CID 5369209

IUPAC(E)-4-methoxy-4-oxobut-2-enoic acid
SMILESCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+
InChIKeyNKHAVTQWNUWKEO-NSCUHMNNSA-N
MW130.10 g/mol
LogP-0.20
Rot. Bonds2

About (E)-4-methoxy-4-oxobut-2-enoic acid

(E)-4-methoxy-4-oxobut-2-enoic acid (PubChem CID 5369209) has the molecular formula C5H6O4 and a molecular weight of 130.10 g/mol. Its IUPAC name is (E)-4-methoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-methoxy-4-oxobut-2-enoic acid
PubChem CID5369209
Molecular FormulaC5H6O4
Molecular Weight130.10 g/mol
Exact Mass130.03
IUPAC Name(E)-4-methoxy-4-oxobut-2-enoic acid
SMILESCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+
InChIKeyNKHAVTQWNUWKEO-NSCUHMNNSA-N
XLogP-0.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.10
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-methoxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-methoxy-4-oxobut-2-enoic acid (CID 5369209) is (E)-4-methoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-methoxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-methoxy-4-oxobut-2-enoic acid is COC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-methoxy-4-oxobut-2-enoic acid?
The InChIKey is NKHAVTQWNUWKEO-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+.
What are the key properties of (E)-4-methoxy-4-oxobut-2-enoic acid?
(E)-4-methoxy-4-oxobut-2-enoic acid has a molecular weight of 130.10 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 5369209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).