1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene

C30H42O3 — CID 158244834

IUPAC1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene
SMILESCOc1ccc(C(C)C)cc1.COc1cccc(C(C)C)c1.COc1ccccc1C(C)C
InChIInChI=1S/3C10H14O/c1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)9-6-4-5-7-10(9)11-3/h3*4-8H,1-3H3
InChIKeyGFZKXIWDOSDFHG-UHFFFAOYSA-N
MW450.66 g/mol
LogP8.46
Rot. Bonds6

About 1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene

1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene (PubChem CID 158244834) has the molecular formula C30H42O3 and a molecular weight of 450.66 g/mol. Its IUPAC name is 1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene
PubChem CID158244834
Molecular FormulaC30H42O3
Molecular Weight450.66 g/mol
Exact Mass450.31
IUPAC Name1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene
SMILESCOc1ccc(C(C)C)cc1.COc1cccc(C(C)C)c1.COc1ccccc1C(C)C
InChIInChI=1S/3C10H14O/c1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)9-6-4-5-7-10(9)11-3/h3*4-8H,1-3H3
InChIKeyGFZKXIWDOSDFHG-UHFFFAOYSA-N
XLogP8.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene
CID 178128106
1-methoxy-2-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-(3-propan-2-ylphenyl)pyridine
CID 158741701
ethane;1-methoxy-2-propan-2-ylbenzene
CID 144548142
ethane;1-methoxy-2-propan-2-ylbenzene
CID 142030907
1-methoxy-3-(3-propan-2-ylphenyl)benzene
CID 23110868
1-methoxy-3-[(2-propan-2-ylphenoxy)methyl]benzene
CID 60627362
2,4-dimethoxy-1-methylbenzene;ethane;1-phenoxy-4-propan-2-ylbenzene
CID 143595124
(1S)-1-[2-(3-propan-2-ylphenoxy)phenyl]ethanol
CID 63372506
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
1-methoxy-4-(3-propan-2-ylphenyl)benzene
CID 20871880
2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
CID 158675389
carbanide;1-methoxy-4-propan-2-ylbenzene;yttrium
CID 157263215

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene?
The IUPAC name of 1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene (CID 158244834) is 1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene.
What is the SMILES notation for 1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene?
The canonical SMILES for 1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene is COc1ccc(C(C)C)cc1.COc1cccc(C(C)C)c1.COc1ccccc1C(C)C.
What is the InChIKey of 1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene?
The InChIKey is GFZKXIWDOSDFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H14O/c1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)9-6-4-5-7-10(9)11-3/h3*4-8H,1-3H3.
What are the key properties of 1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene?
1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene has a molecular weight of 450.66 g/mol, XLogP of 8.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene is sourced from PubChem (CID 158244834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).