nonyl 8-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyphenoxy]octanoate

C40H58O5Si — CID 172523173

IUPACnonyl 8-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyphenoxy]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCOc1ccc(O)cc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C40H58O5Si/c1-5-6-7-8-9-12-22-31-44-39(42)27-20-11-10-13-21-30-43-38-29-28-35(41)32-34(38)33-45-46(40(2,3)4,36-23-16-14-17-24-36)37-25-18-15-19-26-37/h14-19,23-26,28-29,32,41H,5-13,20-22,27,30-31,33H2,1-4H3
InChIKeyVURUEBKQECFQTP-UHFFFAOYSA-N
MW646.98 g/mol
LogP9.48
Rot. Bonds22

About nonyl 8-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyphenoxy]octanoate

nonyl 8-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyphenoxy]octanoate (PubChem CID 172523173) has the molecular formula C40H58O5Si and a molecular weight of 646.98 g/mol. Its IUPAC name is nonyl 8-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyphenoxy]octanoate.

Molecular Properties

Compound Namenonyl 8-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyphenoxy]octanoate
PubChem CID172523173
Molecular FormulaC40H58O5Si
Molecular Weight646.98 g/mol
Exact Mass646.41
IUPAC Namenonyl 8-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyphenoxy]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCOc1ccc(O)cc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C40H58O5Si/c1-5-6-7-8-9-12-22-31-44-39(42)27-20-11-10-13-21-30-43-38-29-28-35(41)32-34(38)33-45-46(40(2,3)4,36-23-16-14-17-24-36)37-25-18-15-19-26-37/h14-19,23-26,28-29,32,41H,5-13,20-22,27,30-31,33H2,1-4H3
InChIKeyVURUEBKQECFQTP-UHFFFAOYSA-N
XLogP9.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.98
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

heptadecan-9-yl 8-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(8-nonoxy-8-oxooctoxy)phenoxy]octanoate
CID 172523169
N-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-2-oxoheptanamide
CID 158535558
12-[tert-butyl(diphenyl)silyl]oxydodecyl 2-methoxyacetate
CID 10907379
8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate
CID 118916477
3-(hydroxymethyl)-4-nonoxyphenol
CID 14278819
10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate
CID 91742695
dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate
CID 58828272
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
2-phenoxyethyl undecanoate
CID 54508523

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyphenoxy]octanoate?
The IUPAC name of nonyl 8-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyphenoxy]octanoate (CID 172523173) is nonyl 8-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyphenoxy]octanoate.
What is the SMILES notation for nonyl 8-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyphenoxy]octanoate?
The canonical SMILES for nonyl 8-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyphenoxy]octanoate is CCCCCCCCCOC(=O)CCCCCCCOc1ccc(O)cc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of nonyl 8-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyphenoxy]octanoate?
The InChIKey is VURUEBKQECFQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58O5Si/c1-5-6-7-8-9-12-22-31-44-39(42)27-20-11-10-13-21-30-43-38-29-28-35(41)32-34(38)33-45-46(40(2,3)4,36-23-16-14-17-24-36)37-25-18-15-19-26-37/h14-19,23-26,28-29,32,41H,5-13,20-22,27,30-31,33H2,1-4H3.
What are the key properties of nonyl 8-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyphenoxy]octanoate?
nonyl 8-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyphenoxy]octanoate has a molecular weight of 646.98 g/mol, XLogP of 9.48, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyphenoxy]octanoate is sourced from PubChem (CID 172523173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).