[(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane

C15H26O — CID 143788890

IUPAC[(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane
SMILESCC.C[C@H](OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C13H20O.C2H6/c1-11(13(2,3)4)14-10-12-8-6-5-7-9-12;1-2/h5-9,11H,10H2,1-4H3;1-2H3/t11-;/m0./s1
InChIKeyCKYOPYMWMOHZBP-MERQFXBCSA-N
MW222.37 g/mol
LogP4.66
Rot. Bonds3

About [(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane

[(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane (PubChem CID 143788890) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is [(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane.

Molecular Properties

Compound Name[(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane
PubChem CID143788890
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name[(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane
SMILESCC.C[C@H](OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C13H20O.C2H6/c1-11(13(2,3)4)14-10-12-8-6-5-7-9-12;1-2/h5-9,11H,10H2,1-4H3;1-2H3/t11-;/m0./s1
InChIKeyCKYOPYMWMOHZBP-MERQFXBCSA-N
XLogP4.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

butan-2-yloxymethylbenzene;ethane
CID 161043537
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
1-chloroethoxymethylbenzene
CID 12510706
(2-bromo-4-methylpentan-3-yl)oxymethylbenzene
CID 141136218
4-methylpent-1-en-3-yloxymethylbenzene
CID 14644024
2-amino-2-(1-hydroxyethyl)-3-phenylmethoxybutanoic acid
CID 21183090
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
[(3S)-3-iodopentan-2-yl]oxymethylbenzene
CID 161266515
[(2R,3R)-1,4-dibromo-3-phenylmethoxybutan-2-yl]oxymethylbenzene
CID 101207998
3-methyl-2-phenylmethoxypentan-1-ol
CID 123785184
(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
CID 10799076
[(1S)-1-cyclopropylethoxy]methylbenzene
CID 144674545

Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane?
The IUPAC name of [(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane (CID 143788890) is [(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane.
What is the SMILES notation for [(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane?
The canonical SMILES for [(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane is CC.C[C@H](OCc1ccccc1)C(C)(C)C.
What is the InChIKey of [(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane?
The InChIKey is CKYOPYMWMOHZBP-MERQFXBCSA-N. The full InChI is InChI=1S/C13H20O.C2H6/c1-11(13(2,3)4)14-10-12-8-6-5-7-9-12;1-2/h5-9,11H,10H2,1-4H3;1-2H3/t11-;/m0./s1.
What are the key properties of [(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane?
[(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane has a molecular weight of 222.37 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane is sourced from PubChem (CID 143788890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).