trioctylsilyl 4-chlorobutanoate

C28H57ClO2Si — CID 87706468

IUPACtrioctylsilyl 4-chlorobutanoate
SMILESCCCCCCCC[Si](CCCCCCCC)(CCCCCCCC)OC(=O)CCCCl
InChIInChI=1S/C28H57ClO2Si/c1-4-7-10-13-16-19-25-32(31-28(30)23-22-24-29,26-20-17-14-11-8-5-2)27-21-18-15-12-9-6-3/h4-27H2,1-3H3
InChIKeyWYBRDPFQNLRWQR-UHFFFAOYSA-N
MW489.30 g/mol
LogP10.58
Rot. Bonds25

About trioctylsilyl 4-chlorobutanoate

trioctylsilyl 4-chlorobutanoate (PubChem CID 87706468) has the molecular formula C28H57ClO2Si and a molecular weight of 489.30 g/mol. Its IUPAC name is trioctylsilyl 4-chlorobutanoate.

Molecular Properties

Compound Nametrioctylsilyl 4-chlorobutanoate
PubChem CID87706468
Molecular FormulaC28H57ClO2Si
Molecular Weight489.30 g/mol
Exact Mass488.38
IUPAC Nametrioctylsilyl 4-chlorobutanoate
SMILESCCCCCCCC[Si](CCCCCCCC)(CCCCCCCC)OC(=O)CCCCl
InChIInChI=1S/C28H57ClO2Si/c1-4-7-10-13-16-19-25-32(31-28(30)23-22-24-29,26-20-17-14-11-8-5-2)27-21-18-15-12-9-6-3/h4-27H2,1-3H3
InChIKeyWYBRDPFQNLRWQR-UHFFFAOYSA-N
XLogP10.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.30
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze trioctylsilyl 4-chlorobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tributylsilyl butanoate
CID 615215
trioctylsilyl 4-prop-2-enoyloxybutanoate
CID 141076015
[hexyl(dimethyl)silyl] octadecanoate
CID 175031118
[chloromethyl(dimethyl)silyl] octanoate
CID 554833
(hexyl-methoxy-octadecanoyloxysilyl) octadecanoate
CID 175034042
(decyl-methoxy-octadecanoyloxysilyl) octadecanoate
CID 175034146
trimethylsilyl icosanoate
CID 521648
3-chloropropyl tridecanoate
CID 162712802
1-chlorodecan-4-one
CID 65439314
[tert-butyl(dimethyl)silyl] tetradecanoate
CID 528599
6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
CID 91714118
10-O-(8-chlorooctyl) 1-O-decyl decanedioate
CID 91729595

Frequently Asked Questions

What is the IUPAC name of trioctylsilyl 4-chlorobutanoate?
The IUPAC name of trioctylsilyl 4-chlorobutanoate (CID 87706468) is trioctylsilyl 4-chlorobutanoate.
What is the SMILES notation for trioctylsilyl 4-chlorobutanoate?
The canonical SMILES for trioctylsilyl 4-chlorobutanoate is CCCCCCCC[Si](CCCCCCCC)(CCCCCCCC)OC(=O)CCCCl.
What is the InChIKey of trioctylsilyl 4-chlorobutanoate?
The InChIKey is WYBRDPFQNLRWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57ClO2Si/c1-4-7-10-13-16-19-25-32(31-28(30)23-22-24-29,26-20-17-14-11-8-5-2)27-21-18-15-12-9-6-3/h4-27H2,1-3H3.
What are the key properties of trioctylsilyl 4-chlorobutanoate?
trioctylsilyl 4-chlorobutanoate has a molecular weight of 489.30 g/mol, XLogP of 10.58, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trioctylsilyl 4-chlorobutanoate is sourced from PubChem (CID 87706468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).