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

C48H83FN2O13 — CID 91172868

IUPACbutyl 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
SMILESC=CC(=O)OCCCCCCOC.C=CC(=O)OCCCCOC.CCCCCC(=O)OC.CCCCCCOC.CCCCOC(=O)OC.Cc1noc(-c2ccc(C)c(F)c2)n1
InChIInChI=1S/C10H9FN2O.C10H18O3.C8H14O3.C7H14O2.C7H16O.C6H12O3/c1-6-3-4-8(5-9(6)11)10-12-7(2)13-14-10;1-3-10(11)13-9-7-5-4-6-8-12-2;1-3-8(9)11-7-5-4-6-10-2;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/h3-5H,1-2H3;3H,1,4-9H2,2H3;3H,1,4-7H2,2H3;3-6H2,1-2H3;3-7H2,1-2H3;3-5H2,1-2H3
InChIKeyIKHIWJNQOCNCIF-UHFFFAOYSA-N
MW915.19 g/mol
LogP11.08
Rot. Bonds27

About 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

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 (PubChem CID 91172868) has the molecular formula C48H83FN2O13 and a molecular weight of 915.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutyl 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
PubChem CID91172868
Molecular FormulaC48H83FN2O13
Molecular Weight915.19 g/mol
Exact Mass914.59
IUPAC Namebutyl 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
SMILESC=CC(=O)OCCCCCCOC.C=CC(=O)OCCCCOC.CCCCCC(=O)OC.CCCCCCOC.CCCCOC(=O)OC.Cc1noc(-c2ccc(C)c(F)c2)n1
InChIInChI=1S/C10H9FN2O.C10H18O3.C8H14O3.C7H14O2.C7H16O.C6H12O3/c1-6-3-4-8(5-9(6)11)10-12-7(2)13-14-10;1-3-10(11)13-9-7-5-4-6-8-12-2;1-3-8(9)11-7-5-4-6-10-2;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/h3-5H,1-2H3;3H,1,4-9H2,2H3;3H,1,4-7H2,2H3;3-6H2,1-2H3;3-7H2,1-2H3;3-5H2,1-2H3
InChIKeyIKHIWJNQOCNCIF-UHFFFAOYSA-N
XLogP11.08
TPSA181.04 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.19
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

3-(3-fluoro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;6-methoxyhexyl prop-2-enoate
CID 91208233
butyl methyl carbonate;1-methoxyhexane;methyl hexanoate;2-methyl-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 123137007
6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole
CID 91122695
ethenyl 5-[4-[5-[3-[3-[4-(5-ethenoxy-5-oxopentoxy)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[4-(4-prop-2-enoyloxybutoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]pentanoate
CID 59475923
4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
CID 59747405
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
6-[2-fluoro-4-[5-[3-[3-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[3-fluoro-4-(5-prop-2-enoyloxypentoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]hexyl prop-2-enoate
CID 45280248
ethenyl 5-[4-[5-[3-[3-[4-(5-ethenoxy-5-oxopentoxy)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]pentanoate
CID 89134517
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
butyl methyl carbonate;3-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;methyl hexanoate
CID 123605091
2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate
CID 91006403

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCCCCCOC.C=CC(=O)OCCCCOC.CCCCCC(=O)OC.CCCCCCOC.CCCCOC(=O)OC.Cc1noc(-c2ccc(C)c(F)c2)n1.
What is the InChIKey of 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?
The InChIKey is IKHIWJNQOCNCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O.C10H18O3.C8H14O3.C7H14O2.C7H16O.C6H12O3/c1-6-3-4-8(5-9(6)11)10-12-7(2)13-14-10;1-3-10(11)13-9-7-5-4-6-8-12-2;1-3-8(9)11-7-5-4-6-10-2;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/h3-5H,1-2H3;3H,1,4-9H2,2H3;3H,1,4-7H2,2H3;3-6H2,1-2H3;3-7H2,1-2H3;3-5H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 915.19 g/mol, XLogP of 11.08, 27 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91172868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).