[4-[8-[dihydroxy(methyl)silyl]octoxy]phenyl] 4-hexoxybenzoate

C28H42O6Si — CID 177406775

IUPAC[4-[8-[dihydroxy(methyl)silyl]octoxy]phenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCCC[Si](C)(O)O)cc2)cc1
InChIInChI=1S/C28H42O6Si/c1-3-4-5-10-21-32-25-15-13-24(14-16-25)28(29)34-27-19-17-26(18-20-27)33-22-11-8-6-7-9-12-23-35(2,30)31/h13-20,30-31H,3-12,21-23H2,1-2H3
InChIKeyUEGYTJIJODJZDM-UHFFFAOYSA-N
MW502.72 g/mol
LogP6.64
Rot. Bonds18

About [4-[8-[dihydroxy(methyl)silyl]octoxy]phenyl] 4-hexoxybenzoate

[4-[8-[dihydroxy(methyl)silyl]octoxy]phenyl] 4-hexoxybenzoate (PubChem CID 177406775) has the molecular formula C28H42O6Si and a molecular weight of 502.72 g/mol. Its IUPAC name is [4-[8-[dihydroxy(methyl)silyl]octoxy]phenyl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[4-[8-[dihydroxy(methyl)silyl]octoxy]phenyl] 4-hexoxybenzoate
PubChem CID177406775
Molecular FormulaC28H42O6Si
Molecular Weight502.72 g/mol
Exact Mass502.28
IUPAC Name[4-[8-[dihydroxy(methyl)silyl]octoxy]phenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCCC[Si](C)(O)O)cc2)cc1
InChIInChI=1S/C28H42O6Si/c1-3-4-5-10-21-32-25-15-13-24(14-16-25)28(29)34-27-19-17-26(18-20-27)33-22-11-8-6-7-9-12-23-35(2,30)31/h13-20,30-31H,3-12,21-23H2,1-2H3
InChIKeyUEGYTJIJODJZDM-UHFFFAOYSA-N
XLogP6.64
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.72
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-[11-[ethyl(dimethyl)silyl]undecoxy]phenyl] 4-octoxybenzoate
CID 14744873
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531

Frequently Asked Questions

What is the IUPAC name of [4-[8-[dihydroxy(methyl)silyl]octoxy]phenyl] 4-hexoxybenzoate?
The IUPAC name of [4-[8-[dihydroxy(methyl)silyl]octoxy]phenyl] 4-hexoxybenzoate (CID 177406775) is [4-[8-[dihydroxy(methyl)silyl]octoxy]phenyl] 4-hexoxybenzoate.
What is the SMILES notation for [4-[8-[dihydroxy(methyl)silyl]octoxy]phenyl] 4-hexoxybenzoate?
The canonical SMILES for [4-[8-[dihydroxy(methyl)silyl]octoxy]phenyl] 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCCC[Si](C)(O)O)cc2)cc1.
What is the InChIKey of [4-[8-[dihydroxy(methyl)silyl]octoxy]phenyl] 4-hexoxybenzoate?
The InChIKey is UEGYTJIJODJZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O6Si/c1-3-4-5-10-21-32-25-15-13-24(14-16-25)28(29)34-27-19-17-26(18-20-27)33-22-11-8-6-7-9-12-23-35(2,30)31/h13-20,30-31H,3-12,21-23H2,1-2H3.
What are the key properties of [4-[8-[dihydroxy(methyl)silyl]octoxy]phenyl] 4-hexoxybenzoate?
[4-[8-[dihydroxy(methyl)silyl]octoxy]phenyl] 4-hexoxybenzoate has a molecular weight of 502.72 g/mol, XLogP of 6.64, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-[dihydroxy(methyl)silyl]octoxy]phenyl] 4-hexoxybenzoate is sourced from PubChem (CID 177406775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).