8-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate

C36H57NO8Si — CID 91413998

IUPAC8-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate
SMILESCCO[Si](CCCNC(=O)OCCCCCCCCOc1ccc(-c2ccc(OCC3(CC)COC3)cc2)cc1)(OCC)OCC
InChIInChI=1S/C36H57NO8Si/c1-5-36(28-39-29-36)30-42-34-22-18-32(19-23-34)31-16-20-33(21-17-31)40-25-13-11-9-10-12-14-26-41-35(38)37-24-15-27-46(43-6-2,44-7-3)45-8-4/h16-23H,5-15,24-30H2,1-4H3,(H,37,38)
InChIKeyHLTRIUNNNLWDQY-UHFFFAOYSA-N
MW659.94 g/mol
LogP8.04
Rot. Bonds25

About 8-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate

8-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate (PubChem CID 91413998) has the molecular formula C36H57NO8Si and a molecular weight of 659.94 g/mol. Its IUPAC name is 8-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate.

Molecular Properties

Compound Name8-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate
PubChem CID91413998
Molecular FormulaC36H57NO8Si
Molecular Weight659.94 g/mol
Exact Mass659.39
IUPAC Name8-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate
SMILESCCO[Si](CCCNC(=O)OCCCCCCCCOc1ccc(-c2ccc(OCC3(CC)COC3)cc2)cc1)(OCC)OCC
InChIInChI=1S/C36H57NO8Si/c1-5-36(28-39-29-36)30-42-34-22-18-32(19-23-34)31-16-20-33(21-17-31)40-25-13-11-9-10-12-14-26-41-35(38)37-24-15-27-46(43-6-2,44-7-3)45-8-4/h16-23H,5-15,24-30H2,1-4H3,(H,37,38)
InChIKeyHLTRIUNNNLWDQY-UHFFFAOYSA-N
XLogP8.04
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.94
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 8-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate?
The IUPAC name of 8-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate (CID 91413998) is 8-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate.
What is the SMILES notation for 8-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate?
The canonical SMILES for 8-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate is CCO[Si](CCCNC(=O)OCCCCCCCCOc1ccc(-c2ccc(OCC3(CC)COC3)cc2)cc1)(OCC)OCC.
What is the InChIKey of 8-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate?
The InChIKey is HLTRIUNNNLWDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57NO8Si/c1-5-36(28-39-29-36)30-42-34-22-18-32(19-23-34)31-16-20-33(21-17-31)40-25-13-11-9-10-12-14-26-41-35(38)37-24-15-27-46(43-6-2,44-7-3)45-8-4/h16-23H,5-15,24-30H2,1-4H3,(H,37,38).
What are the key properties of 8-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate?
8-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate has a molecular weight of 659.94 g/mol, XLogP of 8.04, 25 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]octyl N-(3-triethoxysilylpropyl)carbamate is sourced from PubChem (CID 91413998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).