[1-(4-methoxy-4-methylpentoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl] 5-methyl-4,6-dioxohex-5-enoate

C21H32O8 — CID 90929363

IUPAC[1-(4-methoxy-4-methylpentoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl] 5-methyl-4,6-dioxohex-5-enoate
SMILESC=C(C)C(=O)OCC(COCCCC(C)(C)OC)OC(=O)CCC(=O)C(C)=C=O
InChIInChI=1S/C21H32O8/c1-15(2)20(25)28-14-17(13-27-11-7-10-21(4,5)26-6)29-19(24)9-8-18(23)16(3)12-22/h17H,1,7-11,13-14H2,2-6H3
InChIKeyFMWJPYZDEWEDDU-UHFFFAOYSA-N
MW412.48 g/mol
LogP2.37
Rot. Bonds15

About [1-(4-methoxy-4-methylpentoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl] 5-methyl-4,6-dioxohex-5-enoate

[1-(4-methoxy-4-methylpentoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl] 5-methyl-4,6-dioxohex-5-enoate (PubChem CID 90929363) has the molecular formula C21H32O8 and a molecular weight of 412.48 g/mol. Its IUPAC name is [1-(4-methoxy-4-methylpentoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl] 5-methyl-4,6-dioxohex-5-enoate.

Molecular Properties

Compound Name[1-(4-methoxy-4-methylpentoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl] 5-methyl-4,6-dioxohex-5-enoate
PubChem CID90929363
Molecular FormulaC21H32O8
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC Name[1-(4-methoxy-4-methylpentoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl] 5-methyl-4,6-dioxohex-5-enoate
SMILESC=C(C)C(=O)OCC(COCCCC(C)(C)OC)OC(=O)CCC(=O)C(C)=C=O
InChIInChI=1S/C21H32O8/c1-15(2)20(25)28-14-17(13-27-11-7-10-21(4,5)26-6)29-19(24)9-8-18(23)16(3)12-22/h17H,1,7-11,13-14H2,2-6H3
InChIKeyFMWJPYZDEWEDDU-UHFFFAOYSA-N
XLogP2.37
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-Methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate
CID 20708510
[6-[1-[3-Methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate
CID 59648746
1-[3-(2,5-Dimethyl-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate
CID 88870426
2-[2,5-Dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]hexan-2-yl]oxycarbonyloxyethyl 2-methylidenehexanoate
CID 88969765
1-O-[6-(5-methyl-4-oxohex-5-enoxy)-6-oxohexyl] 6-O-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexyl] hexanedioate
CID 88981146
1-[3-(2,5-Dimethyl-3-methylidene-4-oxohex-5-enoxy)-2,2-dimethylpropoxy]propan-2-yl 2-methylprop-2-enoate
CID 89201822
Bis(4-tert-butylperoxy-4-methylheptan-2-yl) 2-methylidenebutanedioate
CID 135153825
4-Methoxybutyl 2-methylprop-2-enoate;4-methoxybutyl prop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate;2-methoxyethyl prop-2-enoate;6-methoxyhex-1-en-3-one;6-methoxy-2-methylhex-1-en-3-one;1-methoxypropan-2-yl 2-methylprop-2-enoate;1-methoxypropan-2-yl prop-2-enoate;2-methoxypropyl 2-methylprop-2-enoate;3-methoxypropyl 2-methylprop-2-enoate;2-methoxypropyl prop-2-enoate;3-methoxypropyl prop-2-enoate
CID 158397710
CID 158777032
CID 158777032

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxy-4-methylpentoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl] 5-methyl-4,6-dioxohex-5-enoate?
The IUPAC name of [1-(4-methoxy-4-methylpentoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl] 5-methyl-4,6-dioxohex-5-enoate (CID 90929363) is [1-(4-methoxy-4-methylpentoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl] 5-methyl-4,6-dioxohex-5-enoate.
What is the SMILES notation for [1-(4-methoxy-4-methylpentoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl] 5-methyl-4,6-dioxohex-5-enoate?
The canonical SMILES for [1-(4-methoxy-4-methylpentoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl] 5-methyl-4,6-dioxohex-5-enoate is C=C(C)C(=O)OCC(COCCCC(C)(C)OC)OC(=O)CCC(=O)C(C)=C=O.
What is the InChIKey of [1-(4-methoxy-4-methylpentoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl] 5-methyl-4,6-dioxohex-5-enoate?
The InChIKey is FMWJPYZDEWEDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O8/c1-15(2)20(25)28-14-17(13-27-11-7-10-21(4,5)26-6)29-19(24)9-8-18(23)16(3)12-22/h17H,1,7-11,13-14H2,2-6H3.
What are the key properties of [1-(4-methoxy-4-methylpentoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl] 5-methyl-4,6-dioxohex-5-enoate?
[1-(4-methoxy-4-methylpentoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl] 5-methyl-4,6-dioxohex-5-enoate has a molecular weight of 412.48 g/mol, XLogP of 2.37, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxy-4-methylpentoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl] 5-methyl-4,6-dioxohex-5-enoate is sourced from PubChem (CID 90929363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).