[3-[2-(2,3-dimethylbut-2-enoyloxymethyl)-2-ethylpentoxy]-2,2-dimethylpropyl] 2,3-dimethylbut-2-enoate

C25H44O5 — CID 129121966

IUPAC[3-[2-(2,3-dimethylbut-2-enoyloxymethyl)-2-ethylpentoxy]-2,2-dimethylpropyl] 2,3-dimethylbut-2-enoate
SMILESCCCC(CC)(COCC(C)(C)COC(=O)C(C)=C(C)C)COC(=O)C(C)=C(C)C
InChIInChI=1S/C25H44O5/c1-11-13-25(12-2,17-30-23(27)21(8)19(5)6)16-28-14-24(9,10)15-29-22(26)20(7)18(3)4/h11-17H2,1-10H3
InChIKeyMBENOKPJAGVFNK-UHFFFAOYSA-N
MW424.62 g/mol
LogP6.02
Rot. Bonds13

About [3-[2-(2,3-dimethylbut-2-enoyloxymethyl)-2-ethylpentoxy]-2,2-dimethylpropyl] 2,3-dimethylbut-2-enoate

[3-[2-(2,3-dimethylbut-2-enoyloxymethyl)-2-ethylpentoxy]-2,2-dimethylpropyl] 2,3-dimethylbut-2-enoate (PubChem CID 129121966) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is [3-[2-(2,3-dimethylbut-2-enoyloxymethyl)-2-ethylpentoxy]-2,2-dimethylpropyl] 2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Name[3-[2-(2,3-dimethylbut-2-enoyloxymethyl)-2-ethylpentoxy]-2,2-dimethylpropyl] 2,3-dimethylbut-2-enoate
PubChem CID129121966
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Name[3-[2-(2,3-dimethylbut-2-enoyloxymethyl)-2-ethylpentoxy]-2,2-dimethylpropyl] 2,3-dimethylbut-2-enoate
SMILESCCCC(CC)(COCC(C)(C)COC(=O)C(C)=C(C)C)COC(=O)C(C)=C(C)C
InChIInChI=1S/C25H44O5/c1-11-13-25(12-2,17-30-23(27)21(8)19(5)6)16-28-14-24(9,10)15-29-22(26)20(7)18(3)4/h11-17H2,1-10H3
InChIKeyMBENOKPJAGVFNK-UHFFFAOYSA-N
XLogP6.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[2-(2,3-dimethylbut-2-enoyloxymethyl)-2-ethylpentoxy]-2,2-dimethylpropyl] 2,3-dimethylbut-2-enoate with MolForge

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Related Compounds

[2,2-dimethyl-3-[2-methyl-2-(2-methylprop-2-enoyloxymethyl)pentoxy]propyl] 2-methylprop-2-enoate
CID 129094110
[2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate
CID 154943777
[2-(hydroxymethyl)-2-propylhexyl] 2-methylbut-2-enoate
CID 57088246
3-[[2-[[2-(2,2-diethylbutoxymethyl)-2-ethylbutoxy]methyl]-2-ethylbutoxy]methyl]-3-ethylpentane
CID 129159634
2-ethyl-2-[(3-hydroxy-2,2-dimethylpropoxy)methyl]hexan-1-ol
CID 90266979
[3-hydroxy-2,2-bis(1-hydroxyethyl)butyl] 2,3-dimethylbut-2-enoate
CID 57261543
[3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate
CID 13356615
[3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate
CID 21116186
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 174897902
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propyl 2,3-dimethylbut-2-eneperoxoate
CID 175012519
3,3-dimethylhexyl 2-methylprop-2-enoate
CID 59157270
[2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate
CID 59676553

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,3-dimethylbut-2-enoyloxymethyl)-2-ethylpentoxy]-2,2-dimethylpropyl] 2,3-dimethylbut-2-enoate?
The IUPAC name of [3-[2-(2,3-dimethylbut-2-enoyloxymethyl)-2-ethylpentoxy]-2,2-dimethylpropyl] 2,3-dimethylbut-2-enoate (CID 129121966) is [3-[2-(2,3-dimethylbut-2-enoyloxymethyl)-2-ethylpentoxy]-2,2-dimethylpropyl] 2,3-dimethylbut-2-enoate.
What is the SMILES notation for [3-[2-(2,3-dimethylbut-2-enoyloxymethyl)-2-ethylpentoxy]-2,2-dimethylpropyl] 2,3-dimethylbut-2-enoate?
The canonical SMILES for [3-[2-(2,3-dimethylbut-2-enoyloxymethyl)-2-ethylpentoxy]-2,2-dimethylpropyl] 2,3-dimethylbut-2-enoate is CCCC(CC)(COCC(C)(C)COC(=O)C(C)=C(C)C)COC(=O)C(C)=C(C)C.
What is the InChIKey of [3-[2-(2,3-dimethylbut-2-enoyloxymethyl)-2-ethylpentoxy]-2,2-dimethylpropyl] 2,3-dimethylbut-2-enoate?
The InChIKey is MBENOKPJAGVFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O5/c1-11-13-25(12-2,17-30-23(27)21(8)19(5)6)16-28-14-24(9,10)15-29-22(26)20(7)18(3)4/h11-17H2,1-10H3.
What are the key properties of [3-[2-(2,3-dimethylbut-2-enoyloxymethyl)-2-ethylpentoxy]-2,2-dimethylpropyl] 2,3-dimethylbut-2-enoate?
[3-[2-(2,3-dimethylbut-2-enoyloxymethyl)-2-ethylpentoxy]-2,2-dimethylpropyl] 2,3-dimethylbut-2-enoate has a molecular weight of 424.62 g/mol, XLogP of 6.02, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,3-dimethylbut-2-enoyloxymethyl)-2-ethylpentoxy]-2,2-dimethylpropyl] 2,3-dimethylbut-2-enoate is sourced from PubChem (CID 129121966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).