but-3-enoic acid;ethene;oxiran-2-ylmethyl 2-methylprop-2-enoate

C13H20O5 — CID 175778855

IUPACbut-3-enoic acid;ethene;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C.C=C(C)C(=O)OCC1CO1.C=CCC(=O)O
InChIInChI=1S/C7H10O3.C4H6O2.C2H4/c1-5(2)7(8)10-4-6-3-9-6;1-2-3-4(5)6;1-2/h6H,1,3-4H2,2H3;2H,1,3H2,(H,5,6);1-2H2
InChIKeyCOKFFMZPJNWMJX-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.95
Rot. Bonds5

About but-3-enoic acid;ethene;oxiran-2-ylmethyl 2-methylprop-2-enoate

but-3-enoic acid;ethene;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 175778855) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is but-3-enoic acid;ethene;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebut-3-enoic acid;ethene;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID175778855
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namebut-3-enoic acid;ethene;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C.C=C(C)C(=O)OCC1CO1.C=CCC(=O)O
InChIInChI=1S/C7H10O3.C4H6O2.C2H4/c1-5(2)7(8)10-4-6-3-9-6;1-2-3-4(5)6;1-2/h6H,1,3-4H2,2H3;2H,1,3H2,(H,5,6);1-2H2
InChIKeyCOKFFMZPJNWMJX-UHFFFAOYSA-N
XLogP1.95
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 but-3-enoic acid;ethene;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of but-3-enoic acid;ethene;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 175778855) is but-3-enoic acid;ethene;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for but-3-enoic acid;ethene;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for but-3-enoic acid;ethene;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C.C=C(C)C(=O)OCC1CO1.C=CCC(=O)O.
What is the InChIKey of but-3-enoic acid;ethene;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is COKFFMZPJNWMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C4H6O2.C2H4/c1-5(2)7(8)10-4-6-3-9-6;1-2-3-4(5)6;1-2/h6H,1,3-4H2,2H3;2H,1,3H2,(H,5,6);1-2H2.
What are the key properties of but-3-enoic acid;ethene;oxiran-2-ylmethyl 2-methylprop-2-enoate?
but-3-enoic acid;ethene;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 256.30 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoic acid;ethene;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 175778855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).