[4-[11-[ethyl(dimethyl)silyl]undecoxy]phenyl] 4-octoxybenzoate

C36H58O4Si — CID 14744873

IUPAC[4-[11-[ethyl(dimethyl)silyl]undecoxy]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCCCCCC[Si](C)(C)CC)cc2)cc1
InChIInChI=1S/C36H58O4Si/c1-5-7-8-9-15-18-29-38-33-23-21-32(22-24-33)36(37)40-35-27-25-34(26-28-35)39-30-19-16-13-11-10-12-14-17-20-31-41(3,4)6-2/h21-28H,5-20,29-31H2,1-4H3
InChIKeyHUMQOBXEKYROAC-UHFFFAOYSA-N
MW582.94 g/mol
LogP11.26
Rot. Bonds24

About [4-[11-[ethyl(dimethyl)silyl]undecoxy]phenyl] 4-octoxybenzoate

[4-[11-[ethyl(dimethyl)silyl]undecoxy]phenyl] 4-octoxybenzoate (PubChem CID 14744873) has the molecular formula C36H58O4Si and a molecular weight of 582.94 g/mol. Its IUPAC name is [4-[11-[ethyl(dimethyl)silyl]undecoxy]phenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[11-[ethyl(dimethyl)silyl]undecoxy]phenyl] 4-octoxybenzoate
PubChem CID14744873
Molecular FormulaC36H58O4Si
Molecular Weight582.94 g/mol
Exact Mass582.41
IUPAC Name[4-[11-[ethyl(dimethyl)silyl]undecoxy]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCCCCCC[Si](C)(C)CC)cc2)cc1
InChIInChI=1S/C36H58O4Si/c1-5-7-8-9-15-18-29-38-33-23-21-32(22-24-33)36(37)40-35-27-25-34(26-28-35)39-30-19-16-13-11-10-12-14-17-20-31-41(3,4)6-2/h21-28H,5-20,29-31H2,1-4H3
InChIKeyHUMQOBXEKYROAC-UHFFFAOYSA-N
XLogP11.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.94
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[8-[dihydroxy(methyl)silyl]octoxy]phenyl] 4-hexoxybenzoate
CID 177406775
(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-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
(4-propoxyphenyl) 4-(5-trimethylsilylpentoxy)benzoate
CID 14847881
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307

Frequently Asked Questions

What is the IUPAC name of [4-[11-[ethyl(dimethyl)silyl]undecoxy]phenyl] 4-octoxybenzoate?
The IUPAC name of [4-[11-[ethyl(dimethyl)silyl]undecoxy]phenyl] 4-octoxybenzoate (CID 14744873) is [4-[11-[ethyl(dimethyl)silyl]undecoxy]phenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[11-[ethyl(dimethyl)silyl]undecoxy]phenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[11-[ethyl(dimethyl)silyl]undecoxy]phenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCCCCCC[Si](C)(C)CC)cc2)cc1.
What is the InChIKey of [4-[11-[ethyl(dimethyl)silyl]undecoxy]phenyl] 4-octoxybenzoate?
The InChIKey is HUMQOBXEKYROAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O4Si/c1-5-7-8-9-15-18-29-38-33-23-21-32(22-24-33)36(37)40-35-27-25-34(26-28-35)39-30-19-16-13-11-10-12-14-17-20-31-41(3,4)6-2/h21-28H,5-20,29-31H2,1-4H3.
What are the key properties of [4-[11-[ethyl(dimethyl)silyl]undecoxy]phenyl] 4-octoxybenzoate?
[4-[11-[ethyl(dimethyl)silyl]undecoxy]phenyl] 4-octoxybenzoate has a molecular weight of 582.94 g/mol, XLogP of 11.26, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[11-[ethyl(dimethyl)silyl]undecoxy]phenyl] 4-octoxybenzoate is sourced from PubChem (CID 14744873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).