9-[tert-butyl(dimethyl)silyl]oxyheptadecanedioic acid

C23H46O5Si — CID 86691089

IUPAC9-[tert-butyl(dimethyl)silyl]oxyheptadecanedioic acid
SMILESCC(C)(C)[Si](C)(C)OC(CCCCCCCC(=O)O)CCCCCCCC(=O)O
InChIInChI=1S/C23H46O5Si/c1-23(2,3)29(4,5)28-20(16-12-8-6-10-14-18-21(24)25)17-13-9-7-11-15-19-22(26)27/h20H,6-19H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyWRVYSIVKRYCKOV-UHFFFAOYSA-N
MW430.70 g/mol
LogP7.01
Rot. Bonds18

About 9-[tert-butyl(dimethyl)silyl]oxyheptadecanedioic acid

9-[tert-butyl(dimethyl)silyl]oxyheptadecanedioic acid (PubChem CID 86691089) has the molecular formula C23H46O5Si and a molecular weight of 430.70 g/mol. Its IUPAC name is 9-[tert-butyl(dimethyl)silyl]oxyheptadecanedioic acid.

Molecular Properties

Compound Name9-[tert-butyl(dimethyl)silyl]oxyheptadecanedioic acid
PubChem CID86691089
Molecular FormulaC23H46O5Si
Molecular Weight430.70 g/mol
Exact Mass430.31
IUPAC Name9-[tert-butyl(dimethyl)silyl]oxyheptadecanedioic acid
SMILESCC(C)(C)[Si](C)(C)OC(CCCCCCCC(=O)O)CCCCCCCC(=O)O
InChIInChI=1S/C23H46O5Si/c1-23(2,3)29(4,5)28-20(16-12-8-6-10-14-18-21(24)25)17-13-9-7-11-15-19-22(26)27/h20H,6-19H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyWRVYSIVKRYCKOV-UHFFFAOYSA-N
XLogP7.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.70
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[tert-butyl(dimethyl)silyl]oxyheptadecanedioic acid?
The IUPAC name of 9-[tert-butyl(dimethyl)silyl]oxyheptadecanedioic acid (CID 86691089) is 9-[tert-butyl(dimethyl)silyl]oxyheptadecanedioic acid.
What is the SMILES notation for 9-[tert-butyl(dimethyl)silyl]oxyheptadecanedioic acid?
The canonical SMILES for 9-[tert-butyl(dimethyl)silyl]oxyheptadecanedioic acid is CC(C)(C)[Si](C)(C)OC(CCCCCCCC(=O)O)CCCCCCCC(=O)O.
What is the InChIKey of 9-[tert-butyl(dimethyl)silyl]oxyheptadecanedioic acid?
The InChIKey is WRVYSIVKRYCKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O5Si/c1-23(2,3)29(4,5)28-20(16-12-8-6-10-14-18-21(24)25)17-13-9-7-11-15-19-22(26)27/h20H,6-19H2,1-5H3,(H,24,25)(H,26,27).
What are the key properties of 9-[tert-butyl(dimethyl)silyl]oxyheptadecanedioic acid?
9-[tert-butyl(dimethyl)silyl]oxyheptadecanedioic acid has a molecular weight of 430.70 g/mol, XLogP of 7.01, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[tert-butyl(dimethyl)silyl]oxyheptadecanedioic acid is sourced from PubChem (CID 86691089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).