(3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-ethoxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid

C20H36O5Si — CID 134841662

IUPAC(3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-ethoxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid
SMILESCCOC(=O)/C(C)=C\[C@@H](C)[C@H](/C=C(\C)CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O5Si/c1-10-24-19(23)16(4)13-15(3)17(11-14(2)12-18(21)22)25-26(8,9)20(5,6)7/h11,13,15,17H,10,12H2,1-9H3,(H,21,22)/b14-11+,16-13-/t15-,17+/m1/s1
InChIKeyMURPYSWYNLTFHY-RFVSJUPCSA-N
MW384.59 g/mol
LogP4.94
Rot. Bonds9

About (3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-ethoxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid

(3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-ethoxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid (PubChem CID 134841662) has the molecular formula C20H36O5Si and a molecular weight of 384.59 g/mol. Its IUPAC name is (3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-ethoxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid.

Molecular Properties

Compound Name(3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-ethoxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid
PubChem CID134841662
Molecular FormulaC20H36O5Si
Molecular Weight384.59 g/mol
Exact Mass384.23
IUPAC Name(3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-ethoxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid
SMILESCCOC(=O)/C(C)=C\[C@@H](C)[C@H](/C=C(\C)CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O5Si/c1-10-24-19(23)16(4)13-15(3)17(11-14(2)12-18(21)22)25-26(8,9)20(5,6)7/h11,13,15,17H,10,12H2,1-9H3,(H,21,22)/b14-11+,16-13-/t15-,17+/m1/s1
InChIKeyMURPYSWYNLTFHY-RFVSJUPCSA-N
XLogP4.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-ethoxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid?
The IUPAC name of (3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-ethoxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid (CID 134841662) is (3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-ethoxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid.
What is the SMILES notation for (3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-ethoxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid?
The canonical SMILES for (3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-ethoxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid is CCOC(=O)/C(C)=C\[C@@H](C)[C@H](/C=C(\C)CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-ethoxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid?
The InChIKey is MURPYSWYNLTFHY-RFVSJUPCSA-N. The full InChI is InChI=1S/C20H36O5Si/c1-10-24-19(23)16(4)13-15(3)17(11-14(2)12-18(21)22)25-26(8,9)20(5,6)7/h11,13,15,17H,10,12H2,1-9H3,(H,21,22)/b14-11+,16-13-/t15-,17+/m1/s1.
What are the key properties of (3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-ethoxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid?
(3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-ethoxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid has a molecular weight of 384.59 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-ethoxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid is sourced from PubChem (CID 134841662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).