1-[2,6-di(propan-2-yl)phenoxy]butan-2-one

C16H24O2 — CID 62039580

IUPAC1-[2,6-di(propan-2-yl)phenoxy]butan-2-one
SMILESCCC(=O)COc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C16H24O2/c1-6-13(17)10-18-16-14(11(2)3)8-7-9-15(16)12(4)5/h7-9,11-12H,6,10H2,1-5H3
InChIKeyMTBLPGJLCZYVEI-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.29
Rot. Bonds6

About 1-[2,6-di(propan-2-yl)phenoxy]butan-2-one

1-[2,6-di(propan-2-yl)phenoxy]butan-2-one (PubChem CID 62039580) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenoxy]butan-2-one.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenoxy]butan-2-one
PubChem CID62039580
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name1-[2,6-di(propan-2-yl)phenoxy]butan-2-one
SMILESCCC(=O)COc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C16H24O2/c1-6-13(17)10-18-16-14(11(2)3)8-7-9-15(16)12(4)5/h7-9,11-12H,6,10H2,1-5H3
InChIKeyMTBLPGJLCZYVEI-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethoxy-1,3-di(propan-2-yl)benzene
CID 20769463
1,3-di(propan-2-yl)-2-propoxybenzene
CID 59277560
1-[2,6-di(propan-2-yl)phenoxy]propan-2-ol
CID 19774059
1-phenyl-3-(2-propan-2-ylphenoxy)propan-2-one
CID 43799955
2-amino-4-[[2,6-di(propan-2-yl)phenoxy]methoxy]-4-oxobutanoic acid
CID 11267266
3-[2,6-di(propan-2-yl)phenoxy]-2,2-dimethylpropanehydrazide
CID 79629145
1-ethoxy-5-propan-2-ylnaphthalene
CID 176668059
1-[2,6-di(propan-2-yl)phenoxy]-N,N-dimethylmethanamine
CID 155456372
(2-butan-2-yl-6-propan-2-ylphenyl) acetate
CID 172616842
1-(2-phenylmethoxy-3-propan-2-ylphenyl)ethanol
CID 170547313
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2,6-di(propan-2-yl)phenoxy]ethanone
CID 22264456
[2,6-di(propan-2-yl)phenyl] N-hydroxycarbamate
CID 117064047

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenoxy]butan-2-one?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenoxy]butan-2-one (CID 62039580) is 1-[2,6-di(propan-2-yl)phenoxy]butan-2-one.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenoxy]butan-2-one?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenoxy]butan-2-one is CCC(=O)COc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenoxy]butan-2-one?
The InChIKey is MTBLPGJLCZYVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-6-13(17)10-18-16-14(11(2)3)8-7-9-15(16)12(4)5/h7-9,11-12H,6,10H2,1-5H3.
What are the key properties of 1-[2,6-di(propan-2-yl)phenoxy]butan-2-one?
1-[2,6-di(propan-2-yl)phenoxy]butan-2-one has a molecular weight of 248.37 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenoxy]butan-2-one is sourced from PubChem (CID 62039580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).