CID 136778095

C37H53O8Si4 — CID 136778095

IUPAC—
SMILESCCC(C)COc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCCC[Si]4(C)O[Si](C)O[Si](C)O[Si](C)O4)cc3)cc2)cc1
InChIInChI=1S/C37H53O8Si4/c1-7-30(2)29-40-35-23-25-36(26-24-35)41-37(38)33-17-15-31(16-18-33)32-19-21-34(22-20-32)39-27-13-11-9-8-10-12-14-28-49(6)44-47(4)42-46(3)43-48(5)45-49/h15-26,30H,7-14,27-29H2,1-6H3
InChIKeyJBELWLZYYJQTHI-UHFFFAOYSA-N
MW738.17 g/mol
LogP9.61
Rot. Bonds18

About CID 136778095

CID 136778095 (PubChem CID 136778095) has the molecular formula C37H53O8Si4 and a molecular weight of 738.17 g/mol.

Molecular Properties

Compound NameCID 136778095
PubChem CID136778095
Molecular FormulaC37H53O8Si4
Molecular Weight738.17 g/mol
Exact Mass737.28
IUPAC Name—
SMILESCCC(C)COc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCCC[Si]4(C)O[Si](C)O[Si](C)O[Si](C)O4)cc3)cc2)cc1
InChIInChI=1S/C37H53O8Si4/c1-7-30(2)29-40-35-23-25-36(26-24-35)41-37(38)33-17-15-31(16-18-33)32-19-21-34(22-20-32)39-27-13-11-9-8-10-12-14-28-49(6)44-47(4)42-46(3)43-48(5)45-49/h15-26,30H,7-14,27-29H2,1-6H3
InChIKeyJBELWLZYYJQTHI-UHFFFAOYSA-N
XLogP9.61
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.17
LogP ≤ 59.61
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 136778098
CID 136778098
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
[(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
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
CID 20805392
[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54008613
[4-(4-dec-9-enoxyphenyl)phenyl] 4-(4-methylhexoxy)benzoate
CID 67948468
(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
CID 54140837
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719

Frequently Asked Questions

What is the IUPAC name of CID 136778095?
The IUPAC name of CID 136778095 (CID 136778095) is not available.
What is the SMILES notation for CID 136778095?
The canonical SMILES for CID 136778095 is CCC(C)COc1ccc(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 136778095?
The InChIKey is JBELWLZYYJQTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53O8Si4/c1-7-30(2)29-40-35-23-25-36(26-24-35)41-37(38)33-17-15-31(16-18-33)32-19-21-34(22-20-32)39-27-13-11-9-8-10-12-14-28-49(6)44-47(4)42-46(3)43-48(5)45-49/h15-26,30H,7-14,27-29H2,1-6H3.
What are the key properties of CID 136778095?
CID 136778095 has a molecular weight of 738.17 g/mol, XLogP of 9.61, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136778095 is sourced from PubChem (CID 136778095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).