[5-methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate

C20H26O7 — CID 20708510

IUPAC[5-methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CC(COC(=O)C(=C)C)(COC(=O)C(=C)C)OC(=O)C(=C)C
InChIInChI=1S/C20H26O7/c1-12(2)16(21)9-20(27-19(24)15(7)8,10-25-17(22)13(3)4)11-26-18(23)14(5)6/h1,3,5,7,9-11H2,2,4,6,8H3
InChIKeyAIVZXUGUQRBCJT-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.62
Rot. Bonds11

About [5-methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate

[5-methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate (PubChem CID 20708510) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is [5-methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate
PubChem CID20708510
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name[5-methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CC(COC(=O)C(=C)C)(COC(=O)C(=C)C)OC(=O)C(=C)C
InChIInChI=1S/C20H26O7/c1-12(2)16(21)9-20(27-19(24)15(7)8,10-25-17(22)13(3)4)11-26-18(23)14(5)6/h1,3,5,7,9-11H2,2,4,6,8H3
InChIKeyAIVZXUGUQRBCJT-UHFFFAOYSA-N
XLogP2.62
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-Methyl-4-oxo-2-(prop-2-enoxymethyl)hex-5-enyl] 2-methylprop-2-enoate
CID 20757998
Hexyl 3-butanoyloxy-4-(2-methylprop-2-enoyloxy)butanoate
CID 21344064
[2,6-Dimethyl-2-(2-methylprop-2-enoyloxy)-5-oxohept-6-enyl] 2-methylprop-2-enoate
CID 54185126
[3-(4-Methyl-3-oxopent-4-enoxy)-2-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate
CID 57623779
2-[1-(5-Methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethyl 2-methylprop-2-enoate
CID 58766354
2-(3-Oxobutanoyloxy)ethyl 2-methylidenehexanoate
CID 88061936
1-[3-(2,5-Dimethyl-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate
CID 88870426
1-[3-(2,5-Dimethyl-3-methylidene-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate
CID 89201822
2-[2-(5-Methyl-4-oxohex-5-enoxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 89346761
[1-(4-Methoxy-4-methylpentoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl] 5-methyl-4,6-dioxohex-5-enoate
CID 90929363
[2-(3-Heptoxy-3-oxoprop-1-en-2-yl)oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 141084068
[2,3-Bis(2-methylprop-2-enoyloxymethoxy)-2-(2-methylprop-2-enoyloxymethoxymethyl)propoxy]methyl 2-methylprop-2-enoate;[5-methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate
CID 157485260

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate?
The IUPAC name of [5-methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate (CID 20708510) is [5-methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate is C=C(C)C(=O)CC(COC(=O)C(=C)C)(COC(=O)C(=C)C)OC(=O)C(=C)C.
What is the InChIKey of [5-methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate?
The InChIKey is AIVZXUGUQRBCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7/c1-12(2)16(21)9-20(27-19(24)15(7)8,10-25-17(22)13(3)4)11-26-18(23)14(5)6/h1,3,5,7,9-11H2,2,4,6,8H3.
What are the key properties of [5-methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate?
[5-methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate has a molecular weight of 378.42 g/mol, XLogP of 2.62, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 20708510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).