(E)-4-(2-bicyclo[2.2.1]heptanyloxy)-4-oxobut-2-enoic acid

C11H14O4 — CID 5290698

IUPAC(E)-4-(2-bicyclo[2.2.1]heptanyloxy)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OC1CC2CCC1C2
InChIInChI=1S/C11H14O4/c12-10(13)3-4-11(14)15-9-6-7-1-2-8(9)5-7/h3-4,7-9H,1-2,5-6H2,(H,12,13)/b4-3+
InChIKeyLYWHMRGFYPLVAT-ONEGZZNKSA-N
MW210.23 g/mol
LogP1.36
Rot. Bonds3

About (E)-4-(2-bicyclo[2.2.1]heptanyloxy)-4-oxobut-2-enoic acid

(E)-4-(2-bicyclo[2.2.1]heptanyloxy)-4-oxobut-2-enoic acid (PubChem CID 5290698) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (E)-4-(2-bicyclo[2.2.1]heptanyloxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-bicyclo[2.2.1]heptanyloxy)-4-oxobut-2-enoic acid
PubChem CID5290698
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(E)-4-(2-bicyclo[2.2.1]heptanyloxy)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OC1CC2CCC1C2
InChIInChI=1S/C11H14O4/c12-10(13)3-4-11(14)15-9-6-7-1-2-8(9)5-7/h3-4,7-9H,1-2,5-6H2,(H,12,13)/b4-3+
InChIKeyLYWHMRGFYPLVAT-ONEGZZNKSA-N
XLogP1.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.36
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-(2-bicyclo[2.2.1]heptanyloxy)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-bicyclo[2.2.1]heptanyloxy)-4-oxobut-2-enoic acid (CID 5290698) is (E)-4-(2-bicyclo[2.2.1]heptanyloxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-bicyclo[2.2.1]heptanyloxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-bicyclo[2.2.1]heptanyloxy)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)OC1CC2CCC1C2.
What is the InChIKey of (E)-4-(2-bicyclo[2.2.1]heptanyloxy)-4-oxobut-2-enoic acid?
The InChIKey is LYWHMRGFYPLVAT-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H14O4/c12-10(13)3-4-11(14)15-9-6-7-1-2-8(9)5-7/h3-4,7-9H,1-2,5-6H2,(H,12,13)/b4-3+.
What are the key properties of (E)-4-(2-bicyclo[2.2.1]heptanyloxy)-4-oxobut-2-enoic acid?
(E)-4-(2-bicyclo[2.2.1]heptanyloxy)-4-oxobut-2-enoic acid has a molecular weight of 210.23 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-bicyclo[2.2.1]heptanyloxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 5290698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).