[2-(3-ethylhexan-3-yloxy)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate

C21H36O5 — CID 54384081

IUPAC[2-(3-ethylhexan-3-yloxy)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)OC(CC)(CC)CCC
InChIInChI=1S/C21H36O5/c1-9-13-20(10-2,11-3)26-21(12-4,14-24-18(22)16(5)6)15-25-19(23)17(7)8/h5,7,9-15H2,1-4,6,8H3
InChIKeyVBZRKWKNYUEEFU-UHFFFAOYSA-N
MW368.51 g/mol
LogP4.75
Rot. Bonds13

About [2-(3-ethylhexan-3-yloxy)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate

[2-(3-ethylhexan-3-yloxy)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate (PubChem CID 54384081) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is [2-(3-ethylhexan-3-yloxy)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(3-ethylhexan-3-yloxy)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
PubChem CID54384081
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name[2-(3-ethylhexan-3-yloxy)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)OC(CC)(CC)CCC
InChIInChI=1S/C21H36O5/c1-9-13-20(10-2,11-3)26-21(12-4,14-24-18(22)16(5)6)15-25-19(23)17(7)8/h5,7,9-15H2,1-4,6,8H3
InChIKeyVBZRKWKNYUEEFU-UHFFFAOYSA-N
XLogP4.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(3-ethylhexan-3-yloxy)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

2-Ethylhexyl methacrylate-giycidyl methacrylate
CID 86747971
Tert-butyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate
CID 17805809
[4-Methyl-4-[2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]peroxypentan-2-yl] 2-methylprop-2-enoate
CID 18986431
[3-(Ethoxymethyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]pentyl] 2-methylprop-2-enoate
CID 20064229
[2-Methyl-2,3-bis(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 20688156
2-[2-Methyl-2,3-bis[2-(2-methylprop-2-enoyloxy)ethoxy]propoxy]ethyl 2-methylprop-2-enoate
CID 20708515
[4,5-Dimethyl-5-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
CID 21656815
2-[2-Methyl-2-(2-methylpentan-2-ylperoxy)propoxy]carbonyloxyethyl 2-methylprop-2-enoate
CID 21808498
[2,3-Dimethyl-3-(2-methylprop-2-enoyloxy)heptan-4-yl] 2-methylprop-2-enoate
CID 22002762
[2-(2-Methylprop-2-enoyloxy)-2-propylpentyl] 2-methylprop-2-enoate
CID 22102082
[2-Ethyl-3,4-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 22602610
[4-Methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 22990428

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylhexan-3-yloxy)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(3-ethylhexan-3-yloxy)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate (CID 54384081) is [2-(3-ethylhexan-3-yloxy)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(3-ethylhexan-3-yloxy)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(3-ethylhexan-3-yloxy)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)OC(CC)(CC)CCC.
What is the InChIKey of [2-(3-ethylhexan-3-yloxy)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate?
The InChIKey is VBZRKWKNYUEEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5/c1-9-13-20(10-2,11-3)26-21(12-4,14-24-18(22)16(5)6)15-25-19(23)17(7)8/h5,7,9-15H2,1-4,6,8H3.
What are the key properties of [2-(3-ethylhexan-3-yloxy)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate?
[2-(3-ethylhexan-3-yloxy)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate has a molecular weight of 368.51 g/mol, XLogP of 4.75, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylhexan-3-yloxy)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 54384081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).