methyl 10-[chloro(diphenyl)silyl]octadecanoate

C31H47ClO2Si — CID 101109985

IUPACmethyl 10-[chloro(diphenyl)silyl]octadecanoate
SMILESCCCCCCCCC(CCCCCCCCC(=O)OC)[Si](Cl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H47ClO2Si/c1-3-4-5-6-9-14-21-28(22-15-10-7-8-11-20-27-31(33)34-2)35(32,29-23-16-12-17-24-29)30-25-18-13-19-26-30/h12-13,16-19,23-26,28H,3-11,14-15,20-22,27H2,1-2H3
InChIKeyCNJAOZRRDLPDQS-UHFFFAOYSA-N
MW515.25 g/mol
LogP8.40
Rot. Bonds19

About methyl 10-[chloro(diphenyl)silyl]octadecanoate

methyl 10-[chloro(diphenyl)silyl]octadecanoate (PubChem CID 101109985) has the molecular formula C31H47ClO2Si and a molecular weight of 515.25 g/mol. Its IUPAC name is methyl 10-[chloro(diphenyl)silyl]octadecanoate.

Molecular Properties

Compound Namemethyl 10-[chloro(diphenyl)silyl]octadecanoate
PubChem CID101109985
Molecular FormulaC31H47ClO2Si
Molecular Weight515.25 g/mol
Exact Mass514.30
IUPAC Namemethyl 10-[chloro(diphenyl)silyl]octadecanoate
SMILESCCCCCCCCC(CCCCCCCCC(=O)OC)[Si](Cl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H47ClO2Si/c1-3-4-5-6-9-14-21-28(22-15-10-7-8-11-20-27-31(33)34-2)35(32,29-23-16-12-17-24-29)30-25-18-13-19-26-30/h12-13,16-19,23-26,28H,3-11,14-15,20-22,27H2,1-2H3
InChIKeyCNJAOZRRDLPDQS-UHFFFAOYSA-N
XLogP8.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.25
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1'-biphenyl;methyl tetradecanoate
CID 175273282
methyl 11-[chloro(diphenyl)silyl]undecanoate
CID 101109981
methyl 6-benzylundecanoate
CID 58960739
methyl 12-chloroicosanoate
CID 100938376
methyl 7,8-dichlorohexadecanoate
CID 14550263
methyl 13-chlorooctadecanoate
CID 13234952
methyl 11-chlorohexadecanoate
CID 13234969
methyl (10R)-10-fluorooctadecanoate
CID 10686921
methyl 7-amino-7-phenylheptanoate
CID 139616773
methyl 11,11-difluoroundecanoate
CID 121008047
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl heptanoate
CID 7826

Frequently Asked Questions

What is the IUPAC name of methyl 10-[chloro(diphenyl)silyl]octadecanoate?
The IUPAC name of methyl 10-[chloro(diphenyl)silyl]octadecanoate (CID 101109985) is methyl 10-[chloro(diphenyl)silyl]octadecanoate.
What is the SMILES notation for methyl 10-[chloro(diphenyl)silyl]octadecanoate?
The canonical SMILES for methyl 10-[chloro(diphenyl)silyl]octadecanoate is CCCCCCCCC(CCCCCCCCC(=O)OC)[Si](Cl)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 10-[chloro(diphenyl)silyl]octadecanoate?
The InChIKey is CNJAOZRRDLPDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47ClO2Si/c1-3-4-5-6-9-14-21-28(22-15-10-7-8-11-20-27-31(33)34-2)35(32,29-23-16-12-17-24-29)30-25-18-13-19-26-30/h12-13,16-19,23-26,28H,3-11,14-15,20-22,27H2,1-2H3.
What are the key properties of methyl 10-[chloro(diphenyl)silyl]octadecanoate?
methyl 10-[chloro(diphenyl)silyl]octadecanoate has a molecular weight of 515.25 g/mol, XLogP of 8.40, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-[chloro(diphenyl)silyl]octadecanoate is sourced from PubChem (CID 101109985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).