(2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoic acid

C22H44O4Si2 — CID 11718899

IUPAC(2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoic acid
SMILESC[C@H](/C=C/C=C\C(=O)O)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O4Si2/c1-18(14-12-13-15-20(23)24)19(26-28(10,11)22(5,6)7)16-17-25-27(8,9)21(2,3)4/h12-15,18-19H,16-17H2,1-11H3,(H,23,24)/b14-12+,15-13-/t18-,19+/m1/s1
InChIKeyNVKZERMATJCFSE-DPQAEOSQSA-N
MW428.76 g/mol
LogP6.62
Rot. Bonds10

About (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoic acid

(2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoic acid (PubChem CID 11718899) has the molecular formula C22H44O4Si2 and a molecular weight of 428.76 g/mol. Its IUPAC name is (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoic acid
PubChem CID11718899
Molecular FormulaC22H44O4Si2
Molecular Weight428.76 g/mol
Exact Mass428.28
IUPAC Name(2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoic acid
SMILESC[C@H](/C=C/C=C\C(=O)O)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O4Si2/c1-18(14-12-13-15-20(23)24)19(26-28(10,11)22(5,6)7)16-17-25-27(8,9)21(2,3)4/h12-15,18-19H,16-17H2,1-11H3,(H,23,24)/b14-12+,15-13-/t18-,19+/m1/s1
InChIKeyNVKZERMATJCFSE-DPQAEOSQSA-N
XLogP6.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.76
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoic acid?
The IUPAC name of (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoic acid (CID 11718899) is (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoic acid?
The canonical SMILES for (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoic acid is C[C@H](/C=C/C=C\C(=O)O)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoic acid?
The InChIKey is NVKZERMATJCFSE-DPQAEOSQSA-N. The full InChI is InChI=1S/C22H44O4Si2/c1-18(14-12-13-15-20(23)24)19(26-28(10,11)22(5,6)7)16-17-25-27(8,9)21(2,3)4/h12-15,18-19H,16-17H2,1-11H3,(H,23,24)/b14-12+,15-13-/t18-,19+/m1/s1.
What are the key properties of (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoic acid?
(2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoic acid has a molecular weight of 428.76 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoic acid is sourced from PubChem (CID 11718899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).