2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methyl 2-methylprop-2-enoate

C20H28O8 — CID 6452607

IUPAC2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C15H20O6.C5H8O2/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;1-4(2)5(6)7-3/h5-7H,1-3,8-11H2,4H3;1H2,2-3H3
InChIKeyIMEVGDPXCHIOGA-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.31
Rot. Bonds11

About 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methyl 2-methylprop-2-enoate

2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methyl 2-methylprop-2-enoate (PubChem CID 6452607) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methyl 2-methylprop-2-enoate
PubChem CID6452607
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C15H20O6.C5H8O2/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;1-4(2)5(6)7-3/h5-7H,1-3,8-11H2,4H3;1H2,2-3H3
InChIKeyIMEVGDPXCHIOGA-UHFFFAOYSA-N
XLogP2.31
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methyl 2-methylprop-2-enoate?
The IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methyl 2-methylprop-2-enoate (CID 6452607) is 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methyl 2-methylprop-2-enoate?
The canonical SMILES for 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methyl 2-methylprop-2-enoate?
The InChIKey is IMEVGDPXCHIOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6.C5H8O2/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;1-4(2)5(6)7-3/h5-7H,1-3,8-11H2,4H3;1H2,2-3H3.
What are the key properties of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methyl 2-methylprop-2-enoate?
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methyl 2-methylprop-2-enoate has a molecular weight of 396.44 g/mol, XLogP of 2.31, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 6452607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).