[2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-4,5-dioxohept-6-enyl] 2-methylprop-2-enoate

C19H26O6 — CID 59994965

IUPAC[2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-4,5-dioxohept-6-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)CC(=O)C(=O)C(=C)C
InChIInChI=1S/C19H26O6/c1-8-19(10-24-17(22)13(4)5,11-25-18(23)14(6)7)9-15(20)16(21)12(2)3/h2,4,6,8-11H2,1,3,5,7H3
InChIKeyNBKDZNVFSAHCQV-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.73
Rot. Bonds11

About [2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-4,5-dioxohept-6-enyl] 2-methylprop-2-enoate

[2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-4,5-dioxohept-6-enyl] 2-methylprop-2-enoate (PubChem CID 59994965) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-4,5-dioxohept-6-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-4,5-dioxohept-6-enyl] 2-methylprop-2-enoate
PubChem CID59994965
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-4,5-dioxohept-6-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)CC(=O)C(=O)C(=C)C
InChIInChI=1S/C19H26O6/c1-8-19(10-24-17(22)13(4)5,11-25-18(23)14(6)7)9-15(20)16(21)12(2)3/h2,4,6,8-11H2,1,3,5,7H3
InChIKeyNBKDZNVFSAHCQV-UHFFFAOYSA-N
XLogP2.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-4,5-dioxohept-6-enyl] 2-methylprop-2-enoate?
The IUPAC name of [2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-4,5-dioxohept-6-enyl] 2-methylprop-2-enoate (CID 59994965) is [2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-4,5-dioxohept-6-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-4,5-dioxohept-6-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-4,5-dioxohept-6-enyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)CC(=O)C(=O)C(=C)C.
What is the InChIKey of [2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-4,5-dioxohept-6-enyl] 2-methylprop-2-enoate?
The InChIKey is NBKDZNVFSAHCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-8-19(10-24-17(22)13(4)5,11-25-18(23)14(6)7)9-15(20)16(21)12(2)3/h2,4,6,8-11H2,1,3,5,7H3.
What are the key properties of [2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-4,5-dioxohept-6-enyl] 2-methylprop-2-enoate?
[2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-4,5-dioxohept-6-enyl] 2-methylprop-2-enoate has a molecular weight of 350.41 g/mol, XLogP of 2.73, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-6-methyl-2-(2-methylprop-2-enoyloxymethyl)-4,5-dioxohept-6-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59994965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).