(E)-3-(4-ethoxycarbonyl-1,3-oxazol-5-yl)-2-methylbut-2-enoic acid

C11H13NO5 — CID 166446841

IUPAC(E)-3-(4-ethoxycarbonyl-1,3-oxazol-5-yl)-2-methylbut-2-enoic acid
SMILESCCOC(=O)c1ncoc1/C(C)=C(\C)C(=O)O
InChIInChI=1S/C11H13NO5/c1-4-16-11(15)8-9(17-5-12-8)6(2)7(3)10(13)14/h5H,4H2,1-3H3,(H,13,14)/b7-6+
InChIKeyNSHAEJZEDPQPEX-VOTSOKGWSA-N
MW239.23 g/mol
LogP1.73
Rot. Bonds4

About (E)-3-(4-ethoxycarbonyl-1,3-oxazol-5-yl)-2-methylbut-2-enoic acid

(E)-3-(4-ethoxycarbonyl-1,3-oxazol-5-yl)-2-methylbut-2-enoic acid (PubChem CID 166446841) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is (E)-3-(4-ethoxycarbonyl-1,3-oxazol-5-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-ethoxycarbonyl-1,3-oxazol-5-yl)-2-methylbut-2-enoic acid
PubChem CID166446841
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name(E)-3-(4-ethoxycarbonyl-1,3-oxazol-5-yl)-2-methylbut-2-enoic acid
SMILESCCOC(=O)c1ncoc1/C(C)=C(\C)C(=O)O
InChIInChI=1S/C11H13NO5/c1-4-16-11(15)8-9(17-5-12-8)6(2)7(3)10(13)14/h5H,4H2,1-3H3,(H,13,14)/b7-6+
InChIKeyNSHAEJZEDPQPEX-VOTSOKGWSA-N
XLogP1.73
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Oxazolecarboxylic acid, 5-ethyl-, ethyl ester
CID 12214102
Ethyl 5-tert-butyl-1,3-oxazole-4-carboxylate
CID 21031491
5-(1,1-Dimethylethyl)-4-oxazolecarboxylic acid
CID 22055236
5-Ethyl-1,3-oxazole-4-carboxylic acid
CID 28064054
Ethyl 5-isopropyloxazole-4-carboxylate
CID 12214103
Ethyl 5-(3-hydroxypropyl)-1,3-oxazole-4-carboxylate
CID 166447317
Ethyl 5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
CID 61633474
Methyl 5-isopropyloxazole-4-carboxylate
CID 11446564
5-(Propan-2-yl)-1,3-oxazole-4-carboxylic acid
CID 13488799
Ethyl 5-(2-methylbut-3-en-2-yl)-1,3-oxazole-4-carboxylate
CID 21031492
5-(2-Methylbut-3-en-2-yl)-1,3-oxazole-4-carboxylic acid
CID 22055228
5-Propyl-oxazole-4-carboxylic acid
CID 53408321

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxycarbonyl-1,3-oxazol-5-yl)-2-methylbut-2-enoic acid?
The IUPAC name of (E)-3-(4-ethoxycarbonyl-1,3-oxazol-5-yl)-2-methylbut-2-enoic acid (CID 166446841) is (E)-3-(4-ethoxycarbonyl-1,3-oxazol-5-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-3-(4-ethoxycarbonyl-1,3-oxazol-5-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-3-(4-ethoxycarbonyl-1,3-oxazol-5-yl)-2-methylbut-2-enoic acid is CCOC(=O)c1ncoc1/C(C)=C(\C)C(=O)O.
What is the InChIKey of (E)-3-(4-ethoxycarbonyl-1,3-oxazol-5-yl)-2-methylbut-2-enoic acid?
The InChIKey is NSHAEJZEDPQPEX-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H13NO5/c1-4-16-11(15)8-9(17-5-12-8)6(2)7(3)10(13)14/h5H,4H2,1-3H3,(H,13,14)/b7-6+.
What are the key properties of (E)-3-(4-ethoxycarbonyl-1,3-oxazol-5-yl)-2-methylbut-2-enoic acid?
(E)-3-(4-ethoxycarbonyl-1,3-oxazol-5-yl)-2-methylbut-2-enoic acid has a molecular weight of 239.23 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxycarbonyl-1,3-oxazol-5-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 166446841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).