2-methylprop-2-enoyl oxolane-2-carboxylate

C9H12O4 — CID 57055507

IUPAC2-methylprop-2-enoyl oxolane-2-carboxylate
SMILESC=C(C)C(=O)OC(=O)C1CCCO1
InChIInChI=1S/C9H12O4/c1-6(2)8(10)13-9(11)7-4-3-5-12-7/h7H,1,3-5H2,2H3
InChIKeyOQKMHAUVARFWNI-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds2

About 2-methylprop-2-enoyl oxolane-2-carboxylate

2-methylprop-2-enoyl oxolane-2-carboxylate (PubChem CID 57055507) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-methylprop-2-enoyl oxolane-2-carboxylate.

Molecular Properties

Compound Name2-methylprop-2-enoyl oxolane-2-carboxylate
PubChem CID57055507
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-methylprop-2-enoyl oxolane-2-carboxylate
SMILESC=C(C)C(=O)OC(=O)C1CCCO1
InChIInChI=1S/C9H12O4/c1-6(2)8(10)13-9(11)7-4-3-5-12-7/h7H,1,3-5H2,2H3
InChIKeyOQKMHAUVARFWNI-UHFFFAOYSA-N
XLogP0.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoyl oxolane-2-carboxylate?
The IUPAC name of 2-methylprop-2-enoyl oxolane-2-carboxylate (CID 57055507) is 2-methylprop-2-enoyl oxolane-2-carboxylate.
What is the SMILES notation for 2-methylprop-2-enoyl oxolane-2-carboxylate?
The canonical SMILES for 2-methylprop-2-enoyl oxolane-2-carboxylate is C=C(C)C(=O)OC(=O)C1CCCO1.
What is the InChIKey of 2-methylprop-2-enoyl oxolane-2-carboxylate?
The InChIKey is OQKMHAUVARFWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-6(2)8(10)13-9(11)7-4-3-5-12-7/h7H,1,3-5H2,2H3.
What are the key properties of 2-methylprop-2-enoyl oxolane-2-carboxylate?
2-methylprop-2-enoyl oxolane-2-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoyl oxolane-2-carboxylate is sourced from PubChem (CID 57055507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).