butan-2-yloxymethylbenzene;ethane

C13H22O — CID 161043537

IUPACbutan-2-yloxymethylbenzene;ethane
SMILESCC.CCC(C)OCc1ccccc1
InChIInChI=1S/C11H16O.C2H6/c1-3-10(2)12-9-11-7-5-4-6-8-11;1-2/h4-8,10H,3,9H2,1-2H3;1-2H3
InChIKeyUBETYPZULFNYQD-UHFFFAOYSA-N
MW194.32 g/mol
LogP4.03
Rot. Bonds4

About butan-2-yloxymethylbenzene;ethane

butan-2-yloxymethylbenzene;ethane (PubChem CID 161043537) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is butan-2-yloxymethylbenzene;ethane.

Molecular Properties

Compound Namebutan-2-yloxymethylbenzene;ethane
PubChem CID161043537
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Namebutan-2-yloxymethylbenzene;ethane
SMILESCC.CCC(C)OCc1ccccc1
InChIInChI=1S/C11H16O.C2H6/c1-3-10(2)12-9-11-7-5-4-6-8-11;1-2/h4-8,10H,3,9H2,1-2H3;1-2H3
InChIKeyUBETYPZULFNYQD-UHFFFAOYSA-N
XLogP4.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2-bis(butan-2-yloxymethyl)benzene
CID 21285753
[(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane
CID 143788890
butan-2-ylperoxymethylbenzene
CID 151429391
hexan-3-yloxymethylbenzene
CID 20782034
(2R,5R)-5-phenylmethoxyhexan-2-ol
CID 13411955
[(3S)-3-iodopentan-2-yl]oxymethylbenzene
CID 161266515
2-phenylmethoxy-N-propan-2-ylbutan-1-amine
CID 62446151
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
1-chloroethoxymethylbenzene
CID 12510706
1-butoxypropan-2-yloxymethylbenzene
CID 12963722
(4S)-1-bromo-4-phenylmethoxypentan-2-one
CID 86658652
2-[2-[2-(2-phenylmethoxypropoxy)propoxy]propoxy]propan-1-ol
CID 139744930

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxymethylbenzene;ethane?
The IUPAC name of butan-2-yloxymethylbenzene;ethane (CID 161043537) is butan-2-yloxymethylbenzene;ethane.
What is the SMILES notation for butan-2-yloxymethylbenzene;ethane?
The canonical SMILES for butan-2-yloxymethylbenzene;ethane is CC.CCC(C)OCc1ccccc1.
What is the InChIKey of butan-2-yloxymethylbenzene;ethane?
The InChIKey is UBETYPZULFNYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C2H6/c1-3-10(2)12-9-11-7-5-4-6-8-11;1-2/h4-8,10H,3,9H2,1-2H3;1-2H3.
What are the key properties of butan-2-yloxymethylbenzene;ethane?
butan-2-yloxymethylbenzene;ethane has a molecular weight of 194.32 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxymethylbenzene;ethane is sourced from PubChem (CID 161043537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).