but-3-en-2-one;[2-methyl-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate

C29H38O12 — CID 91459552

IUPACbut-3-en-2-one;[2-methyl-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C.C=CC(C)=O
InChIInChI=1S/C25H32O11.C4H6O/c1-7-19(26)32-13-24(6,14-33-20(27)8-2)12-31-15-25(16-34-21(28)9-3,17-35-22(29)10-4)18-36-23(30)11-5;1-3-4(2)5/h7-11H,1-5,12-18H2,6H3;3H,1H2,2H3
InChIKeyDGMIRSCBBIMMIR-UHFFFAOYSA-N
MW578.61 g/mol
LogP2.40
Rot. Bonds20

About but-3-en-2-one;[2-methyl-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate

but-3-en-2-one;[2-methyl-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate (PubChem CID 91459552) has the molecular formula C29H38O12 and a molecular weight of 578.61 g/mol. Its IUPAC name is but-3-en-2-one;[2-methyl-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate.

Molecular Properties

Compound Namebut-3-en-2-one;[2-methyl-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
PubChem CID91459552
Molecular FormulaC29H38O12
Molecular Weight578.61 g/mol
Exact Mass578.24
IUPAC Namebut-3-en-2-one;[2-methyl-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C.C=CC(C)=O
InChIInChI=1S/C25H32O11.C4H6O/c1-7-19(26)32-13-24(6,14-33-20(27)8-2)12-31-15-25(16-34-21(28)9-3,17-35-22(29)10-4)18-36-23(30)11-5;1-3-4(2)5/h7-11H,1-5,12-18H2,6H3;3H,1H2,2H3
InChIKeyDGMIRSCBBIMMIR-UHFFFAOYSA-N
XLogP2.40
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.61
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze but-3-en-2-one;[2-methyl-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate with MolForge

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Related Compounds

Pentaerythritol tetraacrylate
CID 62556
Ditrimethylolpropane tetraacrylate
CID 175585
Dipentaerythritol hexaacrylate
CID 122409
Trimethylolpropane propoxylate triacrylate
CID 4413077
((2,2-Dimethylpropane-1,3-diyl)bis(oxy)propane-3,1-diyl) diprop-2-enoate
CID 174364
1,1'-(2-((2,2-Bis(((1-oxo-2-propen-1-yl)oxy)methyl)-3-(1-oxopropoxy)propoxy)methyl)-2-(((1-oxo-2-propen-1-yl)oxy)methyl)-1,3-propanediyl) di-2-propenoate
CID 53423509
2-[3-(2-Prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate
CID 22956380
[3-Prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate;[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 157596567
Tetraacrylic acid, tetraester with 2,2'-(oxybis(methylene))bis(2-(hydroxymethyl)propane-1,3-diol) dipropionate
CID 56843047
Triacrylic acid, triester with 2,2'-(oxybis(methylene))bis(2-(hydroxymethyl)propane-1,3-diol) tripropionate
CID 56843048
2-Propenoic acid, [2,2-bis[[1-methyl-2-[(1-oxo-2-propenyl)oxy]ethoxy]methyl]-1,3-propanediyl]bis[oxy(2-methyl-2,1-ethanediyl)] ester
CID 165366714
1-[2,2-Dimethyl-3-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propan-2-yl prop-2-enoate
CID 91751147

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-one;[2-methyl-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate?
The IUPAC name of but-3-en-2-one;[2-methyl-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate (CID 91459552) is but-3-en-2-one;[2-methyl-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate.
What is the SMILES notation for but-3-en-2-one;[2-methyl-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate?
The canonical SMILES for but-3-en-2-one;[2-methyl-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate is C=CC(=O)OCC(C)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C.C=CC(C)=O.
What is the InChIKey of but-3-en-2-one;[2-methyl-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate?
The InChIKey is DGMIRSCBBIMMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O11.C4H6O/c1-7-19(26)32-13-24(6,14-33-20(27)8-2)12-31-15-25(16-34-21(28)9-3,17-35-22(29)10-4)18-36-23(30)11-5;1-3-4(2)5/h7-11H,1-5,12-18H2,6H3;3H,1H2,2H3.
What are the key properties of but-3-en-2-one;[2-methyl-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate?
but-3-en-2-one;[2-methyl-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate has a molecular weight of 578.61 g/mol, XLogP of 2.40, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;[2-methyl-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate is sourced from PubChem (CID 91459552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).