tert-butyl 2-methyl-3-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxy-2-[[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxymethyl]propanoate

C37H70O8 — CID 58085172

IUPACtert-butyl 2-methyl-3-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxy-2-[[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxymethyl]propanoate
SMILESC=C(OCC(C)(COC(=C)C(C)(COC(C)(C)C)COC(C)(C)C)C(=O)OC(C)(C)C)C(C)(COC(C)(C)C)COC(C)(C)C
InChIInChI=1S/C37H70O8/c1-27(35(18,23-41-30(3,4)5)24-42-31(6,7)8)39-21-37(20,29(38)45-34(15,16)17)22-40-28(2)36(19,25-43-32(9,10)11)26-44-33(12,13)14/h1-2,21-26H2,3-20H3
InChIKeyXUATUGMWMYMSGA-UHFFFAOYSA-N
MW642.96 g/mol
LogP8.67
Rot. Bonds17

About tert-butyl 2-methyl-3-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxy-2-[[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxymethyl]propanoate

tert-butyl 2-methyl-3-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxy-2-[[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxymethyl]propanoate (PubChem CID 58085172) has the molecular formula C37H70O8 and a molecular weight of 642.96 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxy-2-[[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxymethyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxy-2-[[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxymethyl]propanoate
PubChem CID58085172
Molecular FormulaC37H70O8
Molecular Weight642.96 g/mol
Exact Mass642.51
IUPAC Nametert-butyl 2-methyl-3-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxy-2-[[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxymethyl]propanoate
SMILESC=C(OCC(C)(COC(=C)C(C)(COC(C)(C)C)COC(C)(C)C)C(=O)OC(C)(C)C)C(C)(COC(C)(C)C)COC(C)(C)C
InChIInChI=1S/C37H70O8/c1-27(35(18,23-41-30(3,4)5)24-42-31(6,7)8)39-21-37(20,29(38)45-34(15,16)17)22-40-28(2)36(19,25-43-32(9,10)11)26-44-33(12,13)14/h1-2,21-26H2,3-20H3
InChIKeyXUATUGMWMYMSGA-UHFFFAOYSA-N
XLogP8.67
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.96
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze tert-butyl 2-methyl-3-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxy-2-[[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxymethyl]propanoate with MolForge

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Related Compounds

tert-butyl 2-methyl-3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxy-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxymethyl]propanoate;methane
CID 160668892
tert-butyl (2R)-2-amino-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 166066417
[2-methyl-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,6,6,8,8-pentamethyl-1,5-dioxocane-3-carboxylate
CID 71242132
tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(3,3-dimethyl-2-oxobutyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoate;methane
CID 159377939
tert-butyl (2R)-2-(aminomethyl)-2-methylbutanoate
CID 124571858
tert-butyl 2-ethyl-5-methoxy-2,4,4-trimethylhex-5-enoate
CID 89223123
tert-butyl (2-methylpropan-2-yl)oxymethyl carbonate
CID 138563877
tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 12923316
tert-butyl 2-amino-2,2-diethoxyacetate
CID 87520437
tert-butyl 2-(chloromethyl)-2-methylbutanoate
CID 158378960
tert-butyl (2R)-2-amino-2-hydroxypropanoate
CID 88686968
3-O-tert-butyl 1-O-ethyl (2R)-2-fluoro-2-methylpropanedioate
CID 126688340

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxy-2-[[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxymethyl]propanoate?
The IUPAC name of tert-butyl 2-methyl-3-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxy-2-[[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxymethyl]propanoate (CID 58085172) is tert-butyl 2-methyl-3-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxy-2-[[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxymethyl]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-3-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxy-2-[[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxymethyl]propanoate?
The canonical SMILES for tert-butyl 2-methyl-3-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxy-2-[[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxymethyl]propanoate is C=C(OCC(C)(COC(=C)C(C)(COC(C)(C)C)COC(C)(C)C)C(=O)OC(C)(C)C)C(C)(COC(C)(C)C)COC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-3-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxy-2-[[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxymethyl]propanoate?
The InChIKey is XUATUGMWMYMSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70O8/c1-27(35(18,23-41-30(3,4)5)24-42-31(6,7)8)39-21-37(20,29(38)45-34(15,16)17)22-40-28(2)36(19,25-43-32(9,10)11)26-44-33(12,13)14/h1-2,21-26H2,3-20H3.
What are the key properties of tert-butyl 2-methyl-3-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxy-2-[[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxymethyl]propanoate?
tert-butyl 2-methyl-3-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxy-2-[[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxymethyl]propanoate has a molecular weight of 642.96 g/mol, XLogP of 8.67, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxy-2-[[3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]but-1-en-2-yl]oxymethyl]propanoate is sourced from PubChem (CID 58085172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).