2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enenitrile

C22H31NO6 — CID 87662194

IUPAC2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enenitrile
SMILESC=C(C)C#N.C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C18H26O6.C4H5N/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7;1-4(2)3-5/h2,4,6,8-11H2,1,3,5,7H3;1H2,2H3
InChIKeyZFRBEKHBPPYFLG-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.83
Rot. Bonds10

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

2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enenitrile (PubChem CID 87662194) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enenitrile.

Molecular Properties

Compound Name2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enenitrile
PubChem CID87662194
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enenitrile
SMILESC=C(C)C#N.C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C18H26O6.C4H5N/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7;1-4(2)3-5/h2,4,6,8-11H2,1,3,5,7H3;1H2,2H3
InChIKeyZFRBEKHBPPYFLG-UHFFFAOYSA-N
XLogP3.83
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 174897902
2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol
CID 87376930
[2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate
CID 87795028
sodium;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoate
CID 91932556
2-cyanoprop-2-enyl 2-methylprop-2-enoate
CID 141043475
benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate
CID 67276535
cyanic acid;ethyl 2-methylprop-2-enoate
CID 172737974
[2-(ethylcarbamoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
CID 134452927
2,2,2-trihydroxyethyl 2-methylprop-2-enoate
CID 87642108
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene
CID 67914765
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate
CID 174885519

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enenitrile?
The IUPAC name of 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enenitrile (CID 87662194) is 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enenitrile.
What is the SMILES notation for 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enenitrile?
The canonical SMILES for 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enenitrile is C=C(C)C#N.C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C.
What is the InChIKey of 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enenitrile?
The InChIKey is ZFRBEKHBPPYFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6.C4H5N/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7;1-4(2)3-5/h2,4,6,8-11H2,1,3,5,7H3;1H2,2H3.
What are the key properties of 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enenitrile?
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enenitrile has a molecular weight of 405.49 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enenitrile is sourced from PubChem (CID 87662194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).