2-methylidene-4-(oxiran-2-yl)butanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate

C14H20O6 — CID 87087057

IUPAC2-methylidene-4-(oxiran-2-yl)butanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=C(CCC1CO1)C(=O)O
InChIInChI=1S/2C7H10O3/c1-5(2)7(8)10-4-6-3-9-6;1-5(7(8)9)2-3-6-4-10-6/h6H,1,3-4H2,2H3;6H,1-4H2,(H,8,9)
InChIKeyGFUJVLIBXFKPCO-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.31
Rot. Bonds7

About 2-methylidene-4-(oxiran-2-yl)butanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate

2-methylidene-4-(oxiran-2-yl)butanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 87087057) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-methylidene-4-(oxiran-2-yl)butanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-methylidene-4-(oxiran-2-yl)butanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID87087057
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name2-methylidene-4-(oxiran-2-yl)butanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=C(CCC1CO1)C(=O)O
InChIInChI=1S/2C7H10O3/c1-5(2)7(8)10-4-6-3-9-6;1-5(7(8)9)2-3-6-4-10-6/h6H,1,3-4H2,2H3;6H,1-4H2,(H,8,9)
InChIKeyGFUJVLIBXFKPCO-UHFFFAOYSA-N
XLogP1.31
TPSA88.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-(oxiran-2-yl)butanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of 2-methylidene-4-(oxiran-2-yl)butanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 87087057) is 2-methylidene-4-(oxiran-2-yl)butanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-methylidene-4-(oxiran-2-yl)butanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-methylidene-4-(oxiran-2-yl)butanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.C=C(CCC1CO1)C(=O)O.
What is the InChIKey of 2-methylidene-4-(oxiran-2-yl)butanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is GFUJVLIBXFKPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H10O3/c1-5(2)7(8)10-4-6-3-9-6;1-5(7(8)9)2-3-6-4-10-6/h6H,1,3-4H2,2H3;6H,1-4H2,(H,8,9).
What are the key properties of 2-methylidene-4-(oxiran-2-yl)butanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
2-methylidene-4-(oxiran-2-yl)butanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 284.31 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-(oxiran-2-yl)butanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 87087057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).