2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 3-[2,2-bis(2-methylprop-2-enoyloxymethyl)butoxy]-2-methylpropanoate

C32H48O11 — CID 87408791

IUPAC2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 3-[2,2-bis(2-methylprop-2-enoyloxymethyl)butoxy]-2-methylpropanoate
SMILESC=C(C)C(=O)OCC(CC)(COCC(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C32H48O11/c1-12-31(16-39-26(33)21(3)4,17-40-27(34)22(5)6)15-38-14-25(11)30(37)43-20-32(13-2,18-41-28(35)23(7)8)19-42-29(36)24(9)10/h25H,3,5,7,9,12-20H2,1-2,4,6,8,10-11H3
InChIKeySQYKHODPLJZBFF-UHFFFAOYSA-N
MW608.73 g/mol
LogP4.45
Rot. Bonds21

About 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 3-[2,2-bis(2-methylprop-2-enoyloxymethyl)butoxy]-2-methylpropanoate

2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 3-[2,2-bis(2-methylprop-2-enoyloxymethyl)butoxy]-2-methylpropanoate (PubChem CID 87408791) has the molecular formula C32H48O11 and a molecular weight of 608.73 g/mol. Its IUPAC name is 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 3-[2,2-bis(2-methylprop-2-enoyloxymethyl)butoxy]-2-methylpropanoate.

Molecular Properties

Compound Name2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 3-[2,2-bis(2-methylprop-2-enoyloxymethyl)butoxy]-2-methylpropanoate
PubChem CID87408791
Molecular FormulaC32H48O11
Molecular Weight608.73 g/mol
Exact Mass608.32
IUPAC Name2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 3-[2,2-bis(2-methylprop-2-enoyloxymethyl)butoxy]-2-methylpropanoate
SMILESC=C(C)C(=O)OCC(CC)(COCC(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C32H48O11/c1-12-31(16-39-26(33)21(3)4,17-40-27(34)22(5)6)15-38-14-25(11)30(37)43-20-32(13-2,18-41-28(35)23(7)8)19-42-29(36)24(9)10/h25H,3,5,7,9,12-20H2,1-2,4,6,8,10-11H3
InChIKeySQYKHODPLJZBFF-UHFFFAOYSA-N
XLogP4.45
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Related Compounds

Trimethylolpropane Trimethacrylate
CID 18689
2-Propenoic acid, 1,1'-((2-ethyl-2-((1-oxo-3-((1-oxo-2-propen-1-yl)oxy)propoxy)methyl)-1,3-propanediyl)bis(oxy(3-oxo-3,1-propanediyl))) ester
CID 3086211
2,2-Bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 88630598
Zirconium, 2,2-bis(2-propenyloxy-kappaO)methyl-1-butanolato-kappaOtris(2-methyl-2-propenoato-kappaO)-, (OC-6-22)-
CID 91998032
2,2-Bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;butyl prop-2-enoate;methyl 2-methylprop-2-enoate
CID 170853004
[3-(2-Methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
CID 18410102
Tetramethylolethane tetramethacrylate
CID 20276145
3-(2,2-Dimethyl-3-((2-methyl-1-oxoallyl)oxy)-1-oxopropoxy)-2,2-dimethylpropyl methacrylate
CID 16205058
2,2-Bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methyl 2-methylprop-2-enoate
CID 6452607
Zirconium, [2,2-bis[(2-propenyloxy-kappaO)methyl]-1-butanolato-kappaO]tris(2-methyl-2-propenoato-kappaO)-, (OC-6-22)-
CID 73557315
[2-[2,2-Bis(2-methylprop-2-enoyloxymethyl)butoxymethyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 13609214
2,2-Dimethylpropyl 2-methylprop-2-enoate;[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
CID 19001192

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 3-[2,2-bis(2-methylprop-2-enoyloxymethyl)butoxy]-2-methylpropanoate?
The IUPAC name of 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 3-[2,2-bis(2-methylprop-2-enoyloxymethyl)butoxy]-2-methylpropanoate (CID 87408791) is 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 3-[2,2-bis(2-methylprop-2-enoyloxymethyl)butoxy]-2-methylpropanoate.
What is the SMILES notation for 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 3-[2,2-bis(2-methylprop-2-enoyloxymethyl)butoxy]-2-methylpropanoate?
The canonical SMILES for 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 3-[2,2-bis(2-methylprop-2-enoyloxymethyl)butoxy]-2-methylpropanoate is C=C(C)C(=O)OCC(CC)(COCC(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C)COC(=O)C(=C)C.
What is the InChIKey of 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 3-[2,2-bis(2-methylprop-2-enoyloxymethyl)butoxy]-2-methylpropanoate?
The InChIKey is SQYKHODPLJZBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O11/c1-12-31(16-39-26(33)21(3)4,17-40-27(34)22(5)6)15-38-14-25(11)30(37)43-20-32(13-2,18-41-28(35)23(7)8)19-42-29(36)24(9)10/h25H,3,5,7,9,12-20H2,1-2,4,6,8,10-11H3.
What are the key properties of 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 3-[2,2-bis(2-methylprop-2-enoyloxymethyl)butoxy]-2-methylpropanoate?
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 3-[2,2-bis(2-methylprop-2-enoyloxymethyl)butoxy]-2-methylpropanoate has a molecular weight of 608.73 g/mol, XLogP of 4.45, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 3-[2,2-bis(2-methylprop-2-enoyloxymethyl)butoxy]-2-methylpropanoate is sourced from PubChem (CID 87408791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).