6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole

C21H29NO4 — CID 91122695

IUPAC6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole
SMILESC=CC(=O)OCCCCCCOC.Cc1ccc(-c2cc(C)no2)cc1
InChIInChI=1S/C11H11NO.C10H18O3/c1-8-3-5-10(6-4-8)11-7-9(2)12-13-11;1-3-10(11)13-9-7-5-4-6-8-12-2/h3-7H,1-2H3;3H,1,4-9H2,2H3
InChIKeyRILJQHXLDQGOTF-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.88
Rot. Bonds9

About 6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole

6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole (PubChem CID 91122695) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole.

Molecular Properties

Compound Name6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole
PubChem CID91122695
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole
SMILESC=CC(=O)OCCCCCCOC.Cc1ccc(-c2cc(C)no2)cc1
InChIInChI=1S/C11H11NO.C10H18O3/c1-8-3-5-10(6-4-8)11-7-9(2)12-13-11;1-3-10(11)13-9-7-5-4-6-8-12-2/h3-7H,1-2H3;3H,1,4-9H2,2H3
InChIKeyRILJQHXLDQGOTF-UHFFFAOYSA-N
XLogP4.88
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxybutyl prop-2-enoate;5-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 91560484
3-(3-fluoro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;6-methoxyhexyl prop-2-enoate
CID 91208233
4-methoxybutyl prop-2-enoate
CID 22321356
4-methoxybutyl prop-2-enoate;4-methyl-2-(3-methylphenyl)furan
CID 90734557
4-methoxybutyl prop-2-enoate;2-methyl-5-(3-methylphenyl)-1,3-oxazole
CID 91101641
3-methoxypropyl prop-2-enoate;5-methyl-3-(2-methyl-4-pyridinyl)-1,2,4-oxadiazole
CID 91204406
bis(2-methoxyethyl prop-2-enoate);bis(1-methoxyhexane);2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)furan;2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)thiophene
CID 91495929
2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-(4-methylphenyl)-5-[4-[(E)-prop-1-enyl]phenyl]-1,3,4-oxadiazole
CID 91561589
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
2-methoxyethyl prop-2-enoate;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate
CID 90943875
2-methoxyethyl prop-2-enoate;(5-methyl-1,2,4-oxadiazol-3-yl) 4-methylbenzoate
CID 90870187
2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-methyl-5-[2-(4-methylphenyl)ethynyl]-1,3,4-oxadiazole
CID 91179580

Frequently Asked Questions

What is the IUPAC name of 6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole?
The IUPAC name of 6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole (CID 91122695) is 6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole.
What is the SMILES notation for 6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole?
The canonical SMILES for 6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole is C=CC(=O)OCCCCCCOC.Cc1ccc(-c2cc(C)no2)cc1.
What is the InChIKey of 6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole?
The InChIKey is RILJQHXLDQGOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO.C10H18O3/c1-8-3-5-10(6-4-8)11-7-9(2)12-13-11;1-3-10(11)13-9-7-5-4-6-8-12-2/h3-7H,1-2H3;3H,1,4-9H2,2H3.
What are the key properties of 6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole?
6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole has a molecular weight of 359.47 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole is sourced from PubChem (CID 91122695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).