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

C27H40O10 — CID 170853004

IUPAC2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;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.C=CC(=O)OCCCC
InChIInChI=1S/C15H20O6.C7H12O2.C5H8O2/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h5-7H,1-3,8-11H2,4H3;4H,2-3,5-6H2,1H3;1H2,2-3H3
InChIKeyTZLGYVNAFXURFH-UHFFFAOYSA-N
MW524.61 g/mol
LogP3.82
Rot. Bonds15

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

2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate (PubChem CID 170853004) has the molecular formula C27H40O10 and a molecular weight of 524.61 g/mol. Its IUPAC name is 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate
PubChem CID170853004
Molecular FormulaC27H40O10
Molecular Weight524.61 g/mol
Exact Mass524.26
IUPAC Name2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;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.C=CC(=O)OCCCC
InChIInChI=1S/C15H20O6.C7H12O2.C5H8O2/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h5-7H,1-3,8-11H2,4H3;4H,2-3,5-6H2,1H3;1H2,2-3H3
InChIKeyTZLGYVNAFXURFH-UHFFFAOYSA-N
XLogP3.82
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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;butyl prop-2-enoate;methyl 2-methylprop-2-enoate?
The IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate (CID 170853004) is 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;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;butyl prop-2-enoate;methyl 2-methylprop-2-enoate?
The canonical SMILES for 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;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.C=CC(=O)OCCCC.
What is the InChIKey of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate?
The InChIKey is TZLGYVNAFXURFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6.C7H12O2.C5H8O2/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h5-7H,1-3,8-11H2,4H3;4H,2-3,5-6H2,1H3;1H2,2-3H3.
What are the key properties of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate?
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate has a molecular weight of 524.61 g/mol, XLogP of 3.82, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 170853004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).