[2-[(3-methyl-2-oxobut-3-enoxy)methyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate

C19H28O6 — CID 129226063

IUPAC[2-[(3-methyl-2-oxobut-3-enoxy)methyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)COCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C19H28O6/c1-8-19(11-24-17(21)14(4)5,12-25-18(22)15(6)7)10-23-9-16(20)13(2)3/h2,4,6,8-12H2,1,3,5,7H3
InChIKeyNRDDRXAQVVVSEN-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.78
Rot. Bonds12

About [2-[(3-methyl-2-oxobut-3-enoxy)methyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate

[2-[(3-methyl-2-oxobut-3-enoxy)methyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate (PubChem CID 129226063) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is [2-[(3-methyl-2-oxobut-3-enoxy)methyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[(3-methyl-2-oxobut-3-enoxy)methyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
PubChem CID129226063
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name[2-[(3-methyl-2-oxobut-3-enoxy)methyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)COCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C19H28O6/c1-8-19(11-24-17(21)14(4)5,12-25-18(22)15(6)7)10-23-9-16(20)13(2)3/h2,4,6,8-12H2,1,3,5,7H3
InChIKeyNRDDRXAQVVVSEN-UHFFFAOYSA-N
XLogP2.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-2-oxobut-3-enoxy)methyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[(3-methyl-2-oxobut-3-enoxy)methyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate (CID 129226063) is [2-[(3-methyl-2-oxobut-3-enoxy)methyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[(3-methyl-2-oxobut-3-enoxy)methyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[(3-methyl-2-oxobut-3-enoxy)methyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate is C=C(C)C(=O)COCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C.
What is the InChIKey of [2-[(3-methyl-2-oxobut-3-enoxy)methyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate?
The InChIKey is NRDDRXAQVVVSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-8-19(11-24-17(21)14(4)5,12-25-18(22)15(6)7)10-23-9-16(20)13(2)3/h2,4,6,8-12H2,1,3,5,7H3.
What are the key properties of [2-[(3-methyl-2-oxobut-3-enoxy)methyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate?
[2-[(3-methyl-2-oxobut-3-enoxy)methyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate has a molecular weight of 352.43 g/mol, XLogP of 2.78, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-2-oxobut-3-enoxy)methyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129226063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).