2-[(4-chloro-4,5-dimethylhenicosyl)-dimethoxysilyl]oxyethanol

C27H57ClO4Si — CID 87605356

IUPAC2-[(4-chloro-4,5-dimethylhenicosyl)-dimethoxysilyl]oxyethanol
SMILESCCCCCCCCCCCCCCCCC(C)C(C)(Cl)CCC[Si](OC)(OC)OCCO
InChIInChI=1S/C27H57ClO4Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26(2)27(3,28)22-20-25-33(30-4,31-5)32-24-23-29/h26,29H,6-25H2,1-5H3
InChIKeyZQXYQYHSKPZDEE-UHFFFAOYSA-N
MW509.29 g/mol
LogP8.51
Rot. Bonds25

About 2-[(4-chloro-4,5-dimethylhenicosyl)-dimethoxysilyl]oxyethanol

2-[(4-chloro-4,5-dimethylhenicosyl)-dimethoxysilyl]oxyethanol (PubChem CID 87605356) has the molecular formula C27H57ClO4Si and a molecular weight of 509.29 g/mol. Its IUPAC name is 2-[(4-chloro-4,5-dimethylhenicosyl)-dimethoxysilyl]oxyethanol.

Molecular Properties

Compound Name2-[(4-chloro-4,5-dimethylhenicosyl)-dimethoxysilyl]oxyethanol
PubChem CID87605356
Molecular FormulaC27H57ClO4Si
Molecular Weight509.29 g/mol
Exact Mass508.37
IUPAC Name2-[(4-chloro-4,5-dimethylhenicosyl)-dimethoxysilyl]oxyethanol
SMILESCCCCCCCCCCCCCCCCC(C)C(C)(Cl)CCC[Si](OC)(OC)OCCO
InChIInChI=1S/C27H57ClO4Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26(2)27(3,28)22-20-25-33(30-4,31-5)32-24-23-29/h26,29H,6-25H2,1-5H3
InChIKeyZQXYQYHSKPZDEE-UHFFFAOYSA-N
XLogP8.51
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.29
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 19752067
CID 19752067
azane;2-[(4-chloro-2,4,5-trimethylhenicosyl)-diethoxysilyl]oxyethanol
CID 87605296
(4-chloro-4,5-dimethylhenicosyl)-dimethoxysilane
CID 173109650
4-chloro-4,5-dimethyltridecane
CID 152641357
azane;(4-chloro-4-decyltetradecyl)-trimethoxysilane
CID 87152956
3-chloro-3-octan-2-ylpentane-1,5-diol
CID 158211848
4,4-dimethylnonadecyl(trimethoxy)silane
CID 141086042
trimethoxy(4-methylicosyl)silane
CID 88743380
2-(2,3-dimethyloctan-2-yloxy)ethanol
CID 142712474
4-chlorohenicosyl(trimethoxy)silane
CID 141333665
butoxy-butyl-dimethoxysilane
CID 139714527
2-chloro-2,3-dimethylnonane
CID 87897655

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-4,5-dimethylhenicosyl)-dimethoxysilyl]oxyethanol?
The IUPAC name of 2-[(4-chloro-4,5-dimethylhenicosyl)-dimethoxysilyl]oxyethanol (CID 87605356) is 2-[(4-chloro-4,5-dimethylhenicosyl)-dimethoxysilyl]oxyethanol.
What is the SMILES notation for 2-[(4-chloro-4,5-dimethylhenicosyl)-dimethoxysilyl]oxyethanol?
The canonical SMILES for 2-[(4-chloro-4,5-dimethylhenicosyl)-dimethoxysilyl]oxyethanol is CCCCCCCCCCCCCCCCC(C)C(C)(Cl)CCC[Si](OC)(OC)OCCO.
What is the InChIKey of 2-[(4-chloro-4,5-dimethylhenicosyl)-dimethoxysilyl]oxyethanol?
The InChIKey is ZQXYQYHSKPZDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57ClO4Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26(2)27(3,28)22-20-25-33(30-4,31-5)32-24-23-29/h26,29H,6-25H2,1-5H3.
What are the key properties of 2-[(4-chloro-4,5-dimethylhenicosyl)-dimethoxysilyl]oxyethanol?
2-[(4-chloro-4,5-dimethylhenicosyl)-dimethoxysilyl]oxyethanol has a molecular weight of 509.29 g/mol, XLogP of 8.51, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-4,5-dimethylhenicosyl)-dimethoxysilyl]oxyethanol is sourced from PubChem (CID 87605356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).