(2-butoxyphenyl) 6-triethoxysilylhexanoate

C22H38O6Si — CID 67643368

IUPAC(2-butoxyphenyl) 6-triethoxysilylhexanoate
SMILESCCCCOc1ccccc1OC(=O)CCCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C22H38O6Si/c1-5-9-18-24-20-15-12-13-16-21(20)28-22(23)17-11-10-14-19-29(25-6-2,26-7-3)27-8-4/h12-13,15-16H,5-11,14,17-19H2,1-4H3
InChIKeyZPIPFJYHYNUFOO-UHFFFAOYSA-N
MW426.63 g/mol
LogP5.38
Rot. Bonds17

About (2-butoxyphenyl) 6-triethoxysilylhexanoate

(2-butoxyphenyl) 6-triethoxysilylhexanoate (PubChem CID 67643368) has the molecular formula C22H38O6Si and a molecular weight of 426.63 g/mol. Its IUPAC name is (2-butoxyphenyl) 6-triethoxysilylhexanoate.

Molecular Properties

Compound Name(2-butoxyphenyl) 6-triethoxysilylhexanoate
PubChem CID67643368
Molecular FormulaC22H38O6Si
Molecular Weight426.63 g/mol
Exact Mass426.24
IUPAC Name(2-butoxyphenyl) 6-triethoxysilylhexanoate
SMILESCCCCOc1ccccc1OC(=O)CCCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C22H38O6Si/c1-5-9-18-24-20-15-12-13-16-21(20)28-22(23)17-11-10-14-19-29(25-6-2,26-7-3)27-8-4/h12-13,15-16H,5-11,14,17-19H2,1-4H3
InChIKeyZPIPFJYHYNUFOO-UHFFFAOYSA-N
XLogP5.38
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 55.38
H-Bond Donors ≤ 50
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

3-[4-butoxy-3-(6-triethoxysilylhexanoyloxy)phenyl]prop-2-enoic acid
CID 67576318
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985
(2-propan-2-yloxyphenyl) octanoate
CID 573469
[2-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587
(2-pentanoyloxyphenyl) 9-ethylundecanoate
CID 90024393
(2-heptanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024679
(2-octanoyloxyphenyl) 7-ethylnonanoate
CID 90024672
[2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate
CID 90024650

Frequently Asked Questions

What is the IUPAC name of (2-butoxyphenyl) 6-triethoxysilylhexanoate?
The IUPAC name of (2-butoxyphenyl) 6-triethoxysilylhexanoate (CID 67643368) is (2-butoxyphenyl) 6-triethoxysilylhexanoate.
What is the SMILES notation for (2-butoxyphenyl) 6-triethoxysilylhexanoate?
The canonical SMILES for (2-butoxyphenyl) 6-triethoxysilylhexanoate is CCCCOc1ccccc1OC(=O)CCCCC[Si](OCC)(OCC)OCC.
What is the InChIKey of (2-butoxyphenyl) 6-triethoxysilylhexanoate?
The InChIKey is ZPIPFJYHYNUFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O6Si/c1-5-9-18-24-20-15-12-13-16-21(20)28-22(23)17-11-10-14-19-29(25-6-2,26-7-3)27-8-4/h12-13,15-16H,5-11,14,17-19H2,1-4H3.
What are the key properties of (2-butoxyphenyl) 6-triethoxysilylhexanoate?
(2-butoxyphenyl) 6-triethoxysilylhexanoate has a molecular weight of 426.63 g/mol, XLogP of 5.38, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxyphenyl) 6-triethoxysilylhexanoate is sourced from PubChem (CID 67643368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).