CID 136778098

C40H59O8Si4 — CID 136778098

IUPAC—
SMILESCCCCCCC(C)Oc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCCC[Si]4(C)O[Si](C)O[Si](C)O[Si](C)O4)cc3)cc2)cc1
InChIInChI=1S/C40H59O8Si4/c1-7-8-9-15-18-33(2)43-38-27-29-39(30-28-38)44-40(41)36-21-19-34(20-22-36)35-23-25-37(26-24-35)42-31-16-13-11-10-12-14-17-32-52(6)47-50(4)45-49(3)46-51(5)48-52/h19-30,33H,7-18,31-32H2,1-6H3
InChIKeyBGDYWTPBAYXOPW-UHFFFAOYSA-N
MW780.25 g/mol
LogP10.93
Rot. Bonds21

About CID 136778098

CID 136778098 (PubChem CID 136778098) has the molecular formula C40H59O8Si4 and a molecular weight of 780.25 g/mol.

Molecular Properties

Compound NameCID 136778098
PubChem CID136778098
Molecular FormulaC40H59O8Si4
Molecular Weight780.25 g/mol
Exact Mass779.33
IUPAC Name—
SMILESCCCCCCC(C)Oc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCCC[Si]4(C)O[Si](C)O[Si](C)O[Si](C)O4)cc3)cc2)cc1
InChIInChI=1S/C40H59O8Si4/c1-7-8-9-15-18-33(2)43-38-27-29-39(30-28-38)44-40(41)36-21-19-34(20-22-36)35-23-25-37(26-24-35)42-31-16-13-11-10-12-14-17-32-52(6)47-50(4)45-49(3)46-51(5)48-52/h19-30,33H,7-18,31-32H2,1-6H3
InChIKeyBGDYWTPBAYXOPW-UHFFFAOYSA-N
XLogP10.93
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.25
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 136778095
CID 136778095
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
[(2R)-octan-2-yl] 4-[4-[4-[6-[2,4,6,8-tetramethyl-4,6,8-tris[6-[4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]hexyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]hexoxy]benzoyl]oxyphenyl]benzoate
CID 100982290
[4-(4-octoxyphenyl)phenyl] 2-heptoxy-4-[8-[4,6,8-tris[7-[3-heptoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenoxy]octyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]octan-2-yloxy]benzoate
CID 132566077
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
[4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate
CID 100914032
[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858794
[4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137825
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966

Frequently Asked Questions

What is the IUPAC name of CID 136778098?
The IUPAC name of CID 136778098 (CID 136778098) is not available.
What is the SMILES notation for CID 136778098?
The canonical SMILES for CID 136778098 is CCCCCCC(C)Oc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCCC[Si]4(C)O[Si](C)O[Si](C)O[Si](C)O4)cc3)cc2)cc1.
What is the InChIKey of CID 136778098?
The InChIKey is BGDYWTPBAYXOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59O8Si4/c1-7-8-9-15-18-33(2)43-38-27-29-39(30-28-38)44-40(41)36-21-19-34(20-22-36)35-23-25-37(26-24-35)42-31-16-13-11-10-12-14-17-32-52(6)47-50(4)45-49(3)46-51(5)48-52/h19-30,33H,7-18,31-32H2,1-6H3.
What are the key properties of CID 136778098?
CID 136778098 has a molecular weight of 780.25 g/mol, XLogP of 10.93, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136778098 is sourced from PubChem (CID 136778098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).