methane;2-methylpropylbenzene;2-(2-methylpropyl)-1,3-oxazole;3-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-pyrrole

C35H55N3O — CID 161274562

IUPACmethane;2-methylpropylbenzene;2-(2-methylpropyl)-1,3-oxazole;3-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-pyrrole
SMILESC.CC(C)CC1=NCC=C1.CC(C)Cc1ccccc1.CC(C)Cc1cccnc1.CC(C)Cc1ncco1
InChIInChI=1S/C10H14.C9H13N.C8H13N.C7H11NO.CH4/c1-9(2)8-10-6-4-3-5-7-10;1-8(2)6-9-4-3-5-10-7-9;1-7(2)6-8-4-3-5-9-8;1-6(2)5-7-8-3-4-9-7;/h3-7,9H,8H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-4,7H,5-6H2,1-2H3;3-4,6H,5H2,1-2H3;1H4
InChIKeyVEGMYCZJYHPYMM-UHFFFAOYSA-N
MW533.85 g/mol
LogP9.72
Rot. Bonds8

About methane;2-methylpropylbenzene;2-(2-methylpropyl)-1,3-oxazole;3-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-pyrrole

methane;2-methylpropylbenzene;2-(2-methylpropyl)-1,3-oxazole;3-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-pyrrole (PubChem CID 161274562) has the molecular formula C35H55N3O and a molecular weight of 533.85 g/mol. Its IUPAC name is methane;2-methylpropylbenzene;2-(2-methylpropyl)-1,3-oxazole;3-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-pyrrole.

Molecular Properties

Compound Namemethane;2-methylpropylbenzene;2-(2-methylpropyl)-1,3-oxazole;3-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-pyrrole
PubChem CID161274562
Molecular FormulaC35H55N3O
Molecular Weight533.85 g/mol
Exact Mass533.43
IUPAC Namemethane;2-methylpropylbenzene;2-(2-methylpropyl)-1,3-oxazole;3-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-pyrrole
SMILESC.CC(C)CC1=NCC=C1.CC(C)Cc1ccccc1.CC(C)Cc1cccnc1.CC(C)Cc1ncco1
InChIInChI=1S/C10H14.C9H13N.C8H13N.C7H11NO.CH4/c1-9(2)8-10-6-4-3-5-7-10;1-8(2)6-9-4-3-5-10-7-9;1-7(2)6-8-4-3-5-9-8;1-6(2)5-7-8-3-4-9-7;/h3-7,9H,8H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-4,7H,5-6H2,1-2H3;3-4,6H,5H2,1-2H3;1H4
InChIKeyVEGMYCZJYHPYMM-UHFFFAOYSA-N
XLogP9.72
TPSA51.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.85
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methane;2-methylpropylbenzene;2-(2-methylpropyl)-1,3-oxazole;3-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-pyrrole?
The IUPAC name of methane;2-methylpropylbenzene;2-(2-methylpropyl)-1,3-oxazole;3-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-pyrrole (CID 161274562) is methane;2-methylpropylbenzene;2-(2-methylpropyl)-1,3-oxazole;3-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-pyrrole.
What is the SMILES notation for methane;2-methylpropylbenzene;2-(2-methylpropyl)-1,3-oxazole;3-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-pyrrole?
The canonical SMILES for methane;2-methylpropylbenzene;2-(2-methylpropyl)-1,3-oxazole;3-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-pyrrole is C.CC(C)CC1=NCC=C1.CC(C)Cc1ccccc1.CC(C)Cc1cccnc1.CC(C)Cc1ncco1.
What is the InChIKey of methane;2-methylpropylbenzene;2-(2-methylpropyl)-1,3-oxazole;3-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-pyrrole?
The InChIKey is VEGMYCZJYHPYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C9H13N.C8H13N.C7H11NO.CH4/c1-9(2)8-10-6-4-3-5-7-10;1-8(2)6-9-4-3-5-10-7-9;1-7(2)6-8-4-3-5-9-8;1-6(2)5-7-8-3-4-9-7;/h3-7,9H,8H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-4,7H,5-6H2,1-2H3;3-4,6H,5H2,1-2H3;1H4.
What are the key properties of methane;2-methylpropylbenzene;2-(2-methylpropyl)-1,3-oxazole;3-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-pyrrole?
methane;2-methylpropylbenzene;2-(2-methylpropyl)-1,3-oxazole;3-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-pyrrole has a molecular weight of 533.85 g/mol, XLogP of 9.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methylpropylbenzene;2-(2-methylpropyl)-1,3-oxazole;3-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-pyrrole is sourced from PubChem (CID 161274562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).