(E)-3-(4-methyl-1,3-oxazol-2-yl)prop-2-enoic acid

C7H7NO3 — CID 75444248

IUPAC(E)-3-(4-methyl-1,3-oxazol-2-yl)prop-2-enoic acid
SMILESCc1coc(/C=C/C(=O)O)n1
InChIInChI=1S/C7H7NO3/c1-5-4-11-6(8-5)2-3-7(9)10/h2-4H,1H3,(H,9,10)/b3-2+
InChIKeyCTCXZYRHHZVFOQ-NSCUHMNNSA-N
MW153.14 g/mol
LogP1.08
Rot. Bonds2

About (E)-3-(4-methyl-1,3-oxazol-2-yl)prop-2-enoic acid

(E)-3-(4-methyl-1,3-oxazol-2-yl)prop-2-enoic acid (PubChem CID 75444248) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is (E)-3-(4-methyl-1,3-oxazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methyl-1,3-oxazol-2-yl)prop-2-enoic acid
PubChem CID75444248
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Name(E)-3-(4-methyl-1,3-oxazol-2-yl)prop-2-enoic acid
SMILESCc1coc(/C=C/C(=O)O)n1
InChIInChI=1S/C7H7NO3/c1-5-4-11-6(8-5)2-3-7(9)10/h2-4H,1H3,(H,9,10)/b3-2+
InChIKeyCTCXZYRHHZVFOQ-NSCUHMNNSA-N
XLogP1.08
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 51.08
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)-3-(4-methyl-1,3-oxazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-methyl-1,3-oxazol-2-yl)prop-2-enoic acid (CID 75444248) is (E)-3-(4-methyl-1,3-oxazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methyl-1,3-oxazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-methyl-1,3-oxazol-2-yl)prop-2-enoic acid is Cc1coc(/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-(4-methyl-1,3-oxazol-2-yl)prop-2-enoic acid?
The InChIKey is CTCXZYRHHZVFOQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H7NO3/c1-5-4-11-6(8-5)2-3-7(9)10/h2-4H,1H3,(H,9,10)/b3-2+.
What are the key properties of (E)-3-(4-methyl-1,3-oxazol-2-yl)prop-2-enoic acid?
(E)-3-(4-methyl-1,3-oxazol-2-yl)prop-2-enoic acid has a molecular weight of 153.14 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methyl-1,3-oxazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 75444248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).