[(2R)-3-methylbutan-2-yl]oxymethylbenzene

C12H18O — CID 59976472

IUPAC[(2R)-3-methylbutan-2-yl]oxymethylbenzene
SMILESCC(C)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C12H18O/c1-10(2)11(3)13-9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t11-/m1/s1
InChIKeyAPAGHTYAYBKHDV-LLVKDONJSA-N
MW178.28 g/mol
LogP3.25
Rot. Bonds4

About [(2R)-3-methylbutan-2-yl]oxymethylbenzene

[(2R)-3-methylbutan-2-yl]oxymethylbenzene (PubChem CID 59976472) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is [(2R)-3-methylbutan-2-yl]oxymethylbenzene.

Molecular Properties

Compound Name[(2R)-3-methylbutan-2-yl]oxymethylbenzene
PubChem CID59976472
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name[(2R)-3-methylbutan-2-yl]oxymethylbenzene
SMILESCC(C)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C12H18O/c1-10(2)11(3)13-9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t11-/m1/s1
InChIKeyAPAGHTYAYBKHDV-LLVKDONJSA-N
XLogP3.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
1-(2,3-dimethyl-4-phenylmethoxybutyl)-3-(3-methylbutan-2-yloxymethyl)benzene
CID 155451219
[(3S)-3-iodopentan-2-yl]oxymethylbenzene
CID 161266515
(3-methyl-4-phenylmethoxybutan-2-yl)oxymethylbenzene
CID 90923147
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193
1-chloroethoxymethylbenzene
CID 12510706
[(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane
CID 143788890
(2-bromo-4-methylpentan-3-yl)oxymethylbenzene
CID 141136218
fluorobenzene;2-methyl-4-phenylmethoxypentan-3-ol
CID 142400351
(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
CID 10799076
[(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene
CID 57055398
(4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal
CID 135040857

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-methylbutan-2-yl]oxymethylbenzene?
The IUPAC name of [(2R)-3-methylbutan-2-yl]oxymethylbenzene (CID 59976472) is [(2R)-3-methylbutan-2-yl]oxymethylbenzene.
What is the SMILES notation for [(2R)-3-methylbutan-2-yl]oxymethylbenzene?
The canonical SMILES for [(2R)-3-methylbutan-2-yl]oxymethylbenzene is CC(C)[C@@H](C)OCc1ccccc1.
What is the InChIKey of [(2R)-3-methylbutan-2-yl]oxymethylbenzene?
The InChIKey is APAGHTYAYBKHDV-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18O/c1-10(2)11(3)13-9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t11-/m1/s1.
What are the key properties of [(2R)-3-methylbutan-2-yl]oxymethylbenzene?
[(2R)-3-methylbutan-2-yl]oxymethylbenzene has a molecular weight of 178.28 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-methylbutan-2-yl]oxymethylbenzene is sourced from PubChem (CID 59976472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).