methyl (Z)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-4,6,8,10-tetramethyldodec-2-enoate

C29H60O5Si2 — CID 58762123

IUPACmethyl (Z)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-4,6,8,10-tetramethyldodec-2-enoate
SMILESCOC(=O)/C=C\C(C)C(O[Si](C)(C)C(C)(C)C)C(C)CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(C)O
InChIInChI=1S/C29H60O5Si2/c1-20(17-18-25(31)32-12)26(33-35(13,14)28(6,7)8)21(2)19-22(3)27(23(4)24(5)30)34-36(15,16)29(9,10)11/h17-18,20-24,26-27,30H,19H2,1-16H3/b18-17-
InChIKeyNFYPOBUCUYTMGL-ZCXUNETKSA-N
MW544.97 g/mol
LogP7.81
Rot. Bonds13

About methyl (Z)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-4,6,8,10-tetramethyldodec-2-enoate

methyl (Z)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-4,6,8,10-tetramethyldodec-2-enoate (PubChem CID 58762123) has the molecular formula C29H60O5Si2 and a molecular weight of 544.97 g/mol. Its IUPAC name is methyl (Z)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-4,6,8,10-tetramethyldodec-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-4,6,8,10-tetramethyldodec-2-enoate
PubChem CID58762123
Molecular FormulaC29H60O5Si2
Molecular Weight544.97 g/mol
Exact Mass544.40
IUPAC Namemethyl (Z)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-4,6,8,10-tetramethyldodec-2-enoate
SMILESCOC(=O)/C=C\C(C)C(O[Si](C)(C)C(C)(C)C)C(C)CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(C)O
InChIInChI=1S/C29H60O5Si2/c1-20(17-18-25(31)32-12)26(33-35(13,14)28(6,7)8)21(2)19-22(3)27(23(4)24(5)30)34-36(15,16)29(9,10)11/h17-18,20-24,26-27,30H,19H2,1-16H3/b18-17-
InChIKeyNFYPOBUCUYTMGL-ZCXUNETKSA-N
XLogP7.81
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.97
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-4,6,8,10-tetramethyldodec-2-enoate?
The IUPAC name of methyl (Z)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-4,6,8,10-tetramethyldodec-2-enoate (CID 58762123) is methyl (Z)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-4,6,8,10-tetramethyldodec-2-enoate.
What is the SMILES notation for methyl (Z)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-4,6,8,10-tetramethyldodec-2-enoate?
The canonical SMILES for methyl (Z)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-4,6,8,10-tetramethyldodec-2-enoate is COC(=O)/C=C\C(C)C(O[Si](C)(C)C(C)(C)C)C(C)CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(C)O.
What is the InChIKey of methyl (Z)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-4,6,8,10-tetramethyldodec-2-enoate?
The InChIKey is NFYPOBUCUYTMGL-ZCXUNETKSA-N. The full InChI is InChI=1S/C29H60O5Si2/c1-20(17-18-25(31)32-12)26(33-35(13,14)28(6,7)8)21(2)19-22(3)27(23(4)24(5)30)34-36(15,16)29(9,10)11/h17-18,20-24,26-27,30H,19H2,1-16H3/b18-17-.
What are the key properties of methyl (Z)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-4,6,8,10-tetramethyldodec-2-enoate?
methyl (Z)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-4,6,8,10-tetramethyldodec-2-enoate has a molecular weight of 544.97 g/mol, XLogP of 7.81, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-4,6,8,10-tetramethyldodec-2-enoate is sourced from PubChem (CID 58762123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).