butyl methyl carbonate;3-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;methyl hexanoate

C23H35ClN2O6 — CID 123605091

IUPACbutyl methyl carbonate;3-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;methyl hexanoate
SMILESCCCCCC(=O)OC.CCCCOC(=O)OC.Cc1ccc(-c2noc(C)n2)c(Cl)c1
InChIInChI=1S/C10H9ClN2O.C7H14O2.C6H12O3/c1-6-3-4-8(9(11)5-6)10-12-7(2)14-13-10;1-3-4-5-6-7(8)9-2;1-3-4-5-9-6(7)8-2/h3-5H,1-2H3;3-6H2,1-2H3;3-5H2,1-2H3
InChIKeyOTGYIYIJFYNAMQ-UHFFFAOYSA-N
MW470.99 g/mol
LogP6.32
Rot. Bonds8

About butyl methyl carbonate;3-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;methyl hexanoate

butyl methyl carbonate;3-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;methyl hexanoate (PubChem CID 123605091) has the molecular formula C23H35ClN2O6 and a molecular weight of 470.99 g/mol. Its IUPAC name is butyl methyl carbonate;3-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;methyl hexanoate.

Molecular Properties

Compound Namebutyl methyl carbonate;3-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;methyl hexanoate
PubChem CID123605091
Molecular FormulaC23H35ClN2O6
Molecular Weight470.99 g/mol
Exact Mass470.22
IUPAC Namebutyl methyl carbonate;3-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;methyl hexanoate
SMILESCCCCCC(=O)OC.CCCCOC(=O)OC.Cc1ccc(-c2noc(C)n2)c(Cl)c1
InChIInChI=1S/C10H9ClN2O.C7H14O2.C6H12O3/c1-6-3-4-8(9(11)5-6)10-12-7(2)14-13-10;1-3-4-5-6-7(8)9-2;1-3-4-5-9-6(7)8-2/h3-5H,1-2H3;3-6H2,1-2H3;3-5H2,1-2H3
InChIKeyOTGYIYIJFYNAMQ-UHFFFAOYSA-N
XLogP6.32
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.99
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

butyl methyl carbonate;1-methoxyhexane;methyl hexanoate;2-methyl-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 123137007
6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
CID 91713504
10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate
CID 91729364
6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
CID 91713910
7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate
CID 91717787
5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate
CID 91708002
7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate
CID 91717765
7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
CID 91712685
1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
CID 91718263
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
4-O-(2-chloro-5-methylphenyl) 1-O-tetradecyl butanedioate
CID 91701653
4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate
CID 91702491

Frequently Asked Questions

What is the IUPAC name of butyl methyl carbonate;3-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;methyl hexanoate?
The IUPAC name of butyl methyl carbonate;3-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;methyl hexanoate (CID 123605091) is butyl methyl carbonate;3-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;methyl hexanoate.
What is the SMILES notation for butyl methyl carbonate;3-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;methyl hexanoate?
The canonical SMILES for butyl methyl carbonate;3-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;methyl hexanoate is CCCCCC(=O)OC.CCCCOC(=O)OC.Cc1ccc(-c2noc(C)n2)c(Cl)c1.
What is the InChIKey of butyl methyl carbonate;3-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;methyl hexanoate?
The InChIKey is OTGYIYIJFYNAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O.C7H14O2.C6H12O3/c1-6-3-4-8(9(11)5-6)10-12-7(2)14-13-10;1-3-4-5-6-7(8)9-2;1-3-4-5-9-6(7)8-2/h3-5H,1-2H3;3-6H2,1-2H3;3-5H2,1-2H3.
What are the key properties of butyl methyl carbonate;3-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;methyl hexanoate?
butyl methyl carbonate;3-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;methyl hexanoate has a molecular weight of 470.99 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl methyl carbonate;3-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;methyl hexanoate is sourced from PubChem (CID 123605091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).