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

C30H52N2O7 — CID 123137007

IUPACbutyl methyl carbonate;1-methoxyhexane;methyl hexanoate;2-methyl-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCCCCCC(=O)OC.CCCCCCOC.CCCCOC(=O)OC.Cc1cccc(-c2nnc(C)o2)c1
InChIInChI=1S/C10H10N2O.C7H14O2.C7H16O.C6H12O3/c1-7-4-3-5-9(6-7)10-12-11-8(2)13-10;1-3-4-5-6-7(8)9-2;1-3-4-5-6-7-8-2;1-3-4-5-9-6(7)8-2/h3-6H,1-2H3;3-6H2,1-2H3;3-7H2,1-2H3;3-5H2,1-2H3
InChIKeyASEXHOQLJWQKMC-UHFFFAOYSA-N
MW552.75 g/mol
LogP7.88
Rot. Bonds13

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

butyl methyl carbonate;1-methoxyhexane;methyl hexanoate;2-methyl-5-(3-methylphenyl)-1,3,4-oxadiazole (PubChem CID 123137007) has the molecular formula C30H52N2O7 and a molecular weight of 552.75 g/mol. Its IUPAC name is butyl methyl carbonate;1-methoxyhexane;methyl hexanoate;2-methyl-5-(3-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Namebutyl methyl carbonate;1-methoxyhexane;methyl hexanoate;2-methyl-5-(3-methylphenyl)-1,3,4-oxadiazole
PubChem CID123137007
Molecular FormulaC30H52N2O7
Molecular Weight552.75 g/mol
Exact Mass552.38
IUPAC Namebutyl methyl carbonate;1-methoxyhexane;methyl hexanoate;2-methyl-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCCCCCC(=O)OC.CCCCCCOC.CCCCOC(=O)OC.Cc1cccc(-c2nnc(C)o2)c1
InChIInChI=1S/C10H10N2O.C7H14O2.C7H16O.C6H12O3/c1-7-4-3-5-9(6-7)10-12-11-8(2)13-10;1-3-4-5-6-7(8)9-2;1-3-4-5-6-7-8-2;1-3-4-5-9-6(7)8-2/h3-6H,1-2H3;3-6H2,1-2H3;3-7H2,1-2H3;3-5H2,1-2H3
InChIKeyASEXHOQLJWQKMC-UHFFFAOYSA-N
XLogP7.88
TPSA109.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze butyl methyl carbonate;1-methoxyhexane;methyl hexanoate;2-methyl-5-(3-methylphenyl)-1,3,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

butyl methyl carbonate;5-(3-fluoro-4-methylphenyl)-3-methyl-1,2,4-oxadiazole;4-methoxybutyl prop-2-enoate;1-methoxyhexane;6-methoxyhexyl prop-2-enoate;methyl hexanoate
CID 91172868
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
butyl methyl carbonate;3-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;methyl hexanoate
CID 123605091
2-(4-butoxyphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 56697618
5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
CID 91707177
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
ethane;2-methyl-5-[3-(3-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 166546394
1-O-hexyl 4-O-(3-methylphenyl) butanedioate
CID 91702060
1-O-methyl 6-O-octadecyl hexanedioate
CID 91718016
butyl 8-methoxyoctanoate
CID 155647547
heptyl 6-methoxyhexanoate
CID 134561585

Frequently Asked Questions

What is the IUPAC name of butyl methyl carbonate;1-methoxyhexane;methyl hexanoate;2-methyl-5-(3-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of butyl methyl carbonate;1-methoxyhexane;methyl hexanoate;2-methyl-5-(3-methylphenyl)-1,3,4-oxadiazole (CID 123137007) is butyl methyl carbonate;1-methoxyhexane;methyl hexanoate;2-methyl-5-(3-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for butyl methyl carbonate;1-methoxyhexane;methyl hexanoate;2-methyl-5-(3-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for butyl methyl carbonate;1-methoxyhexane;methyl hexanoate;2-methyl-5-(3-methylphenyl)-1,3,4-oxadiazole is CCCCCC(=O)OC.CCCCCCOC.CCCCOC(=O)OC.Cc1cccc(-c2nnc(C)o2)c1.
What is the InChIKey of butyl methyl carbonate;1-methoxyhexane;methyl hexanoate;2-methyl-5-(3-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is ASEXHOQLJWQKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O.C7H14O2.C7H16O.C6H12O3/c1-7-4-3-5-9(6-7)10-12-11-8(2)13-10;1-3-4-5-6-7(8)9-2;1-3-4-5-6-7-8-2;1-3-4-5-9-6(7)8-2/h3-6H,1-2H3;3-6H2,1-2H3;3-7H2,1-2H3;3-5H2,1-2H3.
What are the key properties of butyl methyl carbonate;1-methoxyhexane;methyl hexanoate;2-methyl-5-(3-methylphenyl)-1,3,4-oxadiazole?
butyl methyl carbonate;1-methoxyhexane;methyl hexanoate;2-methyl-5-(3-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 552.75 g/mol, XLogP of 7.88, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl methyl carbonate;1-methoxyhexane;methyl hexanoate;2-methyl-5-(3-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 123137007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).