2-(2-methylpropanoyloxymethyl)prop-2-enyl 2-methylbut-2-enoate

C13H20O4 — CID 163051913

IUPAC2-(2-methylpropanoyloxymethyl)prop-2-enyl 2-methylbut-2-enoate
SMILESC=C(COC(=O)C(C)=CC)COC(=O)C(C)C
InChIInChI=1S/C13H20O4/c1-6-11(5)13(15)17-8-10(4)7-16-12(14)9(2)3/h6,9H,4,7-8H2,1-3,5H3
InChIKeyVFRXORHDSSTODU-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.25
Rot. Bonds6

About 2-(2-methylpropanoyloxymethyl)prop-2-enyl 2-methylbut-2-enoate

2-(2-methylpropanoyloxymethyl)prop-2-enyl 2-methylbut-2-enoate (PubChem CID 163051913) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-(2-methylpropanoyloxymethyl)prop-2-enyl 2-methylbut-2-enoate.

Molecular Properties

Compound Name2-(2-methylpropanoyloxymethyl)prop-2-enyl 2-methylbut-2-enoate
PubChem CID163051913
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name2-(2-methylpropanoyloxymethyl)prop-2-enyl 2-methylbut-2-enoate
SMILESC=C(COC(=O)C(C)=CC)COC(=O)C(C)C
InChIInChI=1S/C13H20O4/c1-6-11(5)13(15)17-8-10(4)7-16-12(14)9(2)3/h6,9H,4,7-8H2,1-3,5H3
InChIKeyVFRXORHDSSTODU-UHFFFAOYSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(2-methylpropanoyloxymethyl)prop-2-enyl 2-methylbut-2-enoate?
The IUPAC name of 2-(2-methylpropanoyloxymethyl)prop-2-enyl 2-methylbut-2-enoate (CID 163051913) is 2-(2-methylpropanoyloxymethyl)prop-2-enyl 2-methylbut-2-enoate.
What is the SMILES notation for 2-(2-methylpropanoyloxymethyl)prop-2-enyl 2-methylbut-2-enoate?
The canonical SMILES for 2-(2-methylpropanoyloxymethyl)prop-2-enyl 2-methylbut-2-enoate is C=C(COC(=O)C(C)=CC)COC(=O)C(C)C.
What is the InChIKey of 2-(2-methylpropanoyloxymethyl)prop-2-enyl 2-methylbut-2-enoate?
The InChIKey is VFRXORHDSSTODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-6-11(5)13(15)17-8-10(4)7-16-12(14)9(2)3/h6,9H,4,7-8H2,1-3,5H3.
What are the key properties of 2-(2-methylpropanoyloxymethyl)prop-2-enyl 2-methylbut-2-enoate?
2-(2-methylpropanoyloxymethyl)prop-2-enyl 2-methylbut-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoyloxymethyl)prop-2-enyl 2-methylbut-2-enoate is sourced from PubChem (CID 163051913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).