[3-[7-[tert-butyl(dimethyl)silyl]oxyheptoxy]-2-methoxy-2-methylpropyl]-nonadecan-2-ylcarbamic acid

C38H79NO5Si — CID 19385581

IUPAC[3-[7-[tert-butyl(dimethyl)silyl]oxyheptoxy]-2-methoxy-2-methylpropyl]-nonadecan-2-ylcarbamic acid
SMILESCCCCCCCCCCCCCCCCCC(C)N(CC(C)(COCCCCCCCO[Si](C)(C)C(C)(C)C)OC)C(=O)O
InChIInChI=1S/C38H79NO5Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27-30-35(2)39(36(40)41)33-38(6,42-7)34-43-31-28-25-23-26-29-32-44-45(8,9)37(3,4)5/h35H,10-34H2,1-9H3,(H,40,41)
InChIKeyHBCVGWHULWVOGZ-UHFFFAOYSA-N
MW658.14 g/mol
LogP12.01
Rot. Bonds31

About [3-[7-[tert-butyl(dimethyl)silyl]oxyheptoxy]-2-methoxy-2-methylpropyl]-nonadecan-2-ylcarbamic acid

[3-[7-[tert-butyl(dimethyl)silyl]oxyheptoxy]-2-methoxy-2-methylpropyl]-nonadecan-2-ylcarbamic acid (PubChem CID 19385581) has the molecular formula C38H79NO5Si and a molecular weight of 658.14 g/mol. Its IUPAC name is [3-[7-[tert-butyl(dimethyl)silyl]oxyheptoxy]-2-methoxy-2-methylpropyl]-nonadecan-2-ylcarbamic acid.

Molecular Properties

Compound Name[3-[7-[tert-butyl(dimethyl)silyl]oxyheptoxy]-2-methoxy-2-methylpropyl]-nonadecan-2-ylcarbamic acid
PubChem CID19385581
Molecular FormulaC38H79NO5Si
Molecular Weight658.14 g/mol
Exact Mass657.57
IUPAC Name[3-[7-[tert-butyl(dimethyl)silyl]oxyheptoxy]-2-methoxy-2-methylpropyl]-nonadecan-2-ylcarbamic acid
SMILESCCCCCCCCCCCCCCCCCC(C)N(CC(C)(COCCCCCCCO[Si](C)(C)C(C)(C)C)OC)C(=O)O
InChIInChI=1S/C38H79NO5Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27-30-35(2)39(36(40)41)33-38(6,42-7)34-43-31-28-25-23-26-29-32-44-45(8,9)37(3,4)5/h35H,10-34H2,1-9H3,(H,40,41)
InChIKeyHBCVGWHULWVOGZ-UHFFFAOYSA-N
XLogP12.01
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.14
LogP ≤ 512.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [3-[7-[tert-butyl(dimethyl)silyl]oxyheptoxy]-2-methoxy-2-methylpropyl]-nonadecan-2-ylcarbamic acid?
The IUPAC name of [3-[7-[tert-butyl(dimethyl)silyl]oxyheptoxy]-2-methoxy-2-methylpropyl]-nonadecan-2-ylcarbamic acid (CID 19385581) is [3-[7-[tert-butyl(dimethyl)silyl]oxyheptoxy]-2-methoxy-2-methylpropyl]-nonadecan-2-ylcarbamic acid.
What is the SMILES notation for [3-[7-[tert-butyl(dimethyl)silyl]oxyheptoxy]-2-methoxy-2-methylpropyl]-nonadecan-2-ylcarbamic acid?
The canonical SMILES for [3-[7-[tert-butyl(dimethyl)silyl]oxyheptoxy]-2-methoxy-2-methylpropyl]-nonadecan-2-ylcarbamic acid is CCCCCCCCCCCCCCCCCC(C)N(CC(C)(COCCCCCCCO[Si](C)(C)C(C)(C)C)OC)C(=O)O.
What is the InChIKey of [3-[7-[tert-butyl(dimethyl)silyl]oxyheptoxy]-2-methoxy-2-methylpropyl]-nonadecan-2-ylcarbamic acid?
The InChIKey is HBCVGWHULWVOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H79NO5Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27-30-35(2)39(36(40)41)33-38(6,42-7)34-43-31-28-25-23-26-29-32-44-45(8,9)37(3,4)5/h35H,10-34H2,1-9H3,(H,40,41).
What are the key properties of [3-[7-[tert-butyl(dimethyl)silyl]oxyheptoxy]-2-methoxy-2-methylpropyl]-nonadecan-2-ylcarbamic acid?
[3-[7-[tert-butyl(dimethyl)silyl]oxyheptoxy]-2-methoxy-2-methylpropyl]-nonadecan-2-ylcarbamic acid has a molecular weight of 658.14 g/mol, XLogP of 12.01, 31 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-[tert-butyl(dimethyl)silyl]oxyheptoxy]-2-methoxy-2-methylpropyl]-nonadecan-2-ylcarbamic acid is sourced from PubChem (CID 19385581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).