cumene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-propan-2-ylpyridine

C37H51NO — CID 159792908

IUPACcumene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-propan-2-ylpyridine
SMILESCC(C)c1ccccc1.CC(C)c1ccccn1.COc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C10H14O.C10H14.C9H12.C8H11N/c1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-6-4-9(3)5-7-10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8/h4-8H,1-3H3;4-8H,1-3H3;3-8H,1-2H3;3-7H,1-2H3
InChIKeyNIUJSSDWLKVOGV-UHFFFAOYSA-N
MW525.82 g/mol
LogP10.95
Rot. Bonds5

About cumene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-propan-2-ylpyridine

cumene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-propan-2-ylpyridine (PubChem CID 159792908) has the molecular formula C37H51NO and a molecular weight of 525.82 g/mol. Its IUPAC name is cumene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-propan-2-ylpyridine.

Molecular Properties

Compound Namecumene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-propan-2-ylpyridine
PubChem CID159792908
Molecular FormulaC37H51NO
Molecular Weight525.82 g/mol
Exact Mass525.40
IUPAC Namecumene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-propan-2-ylpyridine
SMILESCC(C)c1ccccc1.CC(C)c1ccccn1.COc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C10H14O.C10H14.C9H12.C8H11N/c1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-6-4-9(3)5-7-10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8/h4-8H,1-3H3;4-8H,1-3H3;3-8H,1-2H3;3-7H,1-2H3
InChIKeyNIUJSSDWLKVOGV-UHFFFAOYSA-N
XLogP10.95
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.82
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cumene;ethane;2-propan-2-ylpyridine
CID 160627938
2-ethyl-6-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-propan-2-ylpyridine
CID 167579061
cumene;methane;1-methoxy-4-propan-2-ylbenzene;2-methylpropane;bis(1-methyl-4-propan-2-ylbenzene);5-methyl-2-propan-2-ylpyridine;2-methylpropylbenzene
CID 158878620
cumene;2-ethyl-6-propan-2-ylpyridine;1-fluoro-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-methyl-6-propan-2-ylpyridine;2-propan-2-ylpyridine
CID 162018837
carbanide;1-methoxy-4-propan-2-ylbenzene;yttrium
CID 157263215
cumene;ethane;2-propan-2-ylpyridine;3-propan-2-ylpyridine
CID 159528038
ethane;2-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 159031608
cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene
CID 159265894
ethane;2-methylpropane;2-propan-2-ylpyridine
CID 160963174
2-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 162046659
1-(4-methoxyphenyl)-1-pyridin-2-ylpropan-2-one
CID 174924212
bis(2-propan-2-ylpyridine);bis(3-propan-2-ylpyridine)
CID 158875666

Frequently Asked Questions

What is the IUPAC name of cumene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-propan-2-ylpyridine?
The IUPAC name of cumene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-propan-2-ylpyridine (CID 159792908) is cumene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-propan-2-ylpyridine.
What is the SMILES notation for cumene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-propan-2-ylpyridine?
The canonical SMILES for cumene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-propan-2-ylpyridine is CC(C)c1ccccc1.CC(C)c1ccccn1.COc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.
What is the InChIKey of cumene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-propan-2-ylpyridine?
The InChIKey is NIUJSSDWLKVOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C10H14.C9H12.C8H11N/c1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-6-4-9(3)5-7-10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8/h4-8H,1-3H3;4-8H,1-3H3;3-8H,1-2H3;3-7H,1-2H3.
What are the key properties of cumene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-propan-2-ylpyridine?
cumene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-propan-2-ylpyridine has a molecular weight of 525.82 g/mol, XLogP of 10.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-propan-2-ylpyridine is sourced from PubChem (CID 159792908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).