3-[2-[3-(cyclohexylmethyl)phenyl]-2-oxoethoxy]-3-methylbutan-2-one

C20H28O3 — CID 166765175

IUPAC3-[2-[3-(cyclohexylmethyl)phenyl]-2-oxoethoxy]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)OCC(=O)c1cccc(CC2CCCCC2)c1
InChIInChI=1S/C20H28O3/c1-15(21)20(2,3)23-14-19(22)18-11-7-10-17(13-18)12-16-8-5-4-6-9-16/h7,10-11,13,16H,4-6,8-9,12,14H2,1-3H3
InChIKeyOBQCNKSXDQUKRI-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.38
Rot. Bonds7

About 3-[2-[3-(cyclohexylmethyl)phenyl]-2-oxoethoxy]-3-methylbutan-2-one

3-[2-[3-(cyclohexylmethyl)phenyl]-2-oxoethoxy]-3-methylbutan-2-one (PubChem CID 166765175) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-[2-[3-(cyclohexylmethyl)phenyl]-2-oxoethoxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[2-[3-(cyclohexylmethyl)phenyl]-2-oxoethoxy]-3-methylbutan-2-one
PubChem CID166765175
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name3-[2-[3-(cyclohexylmethyl)phenyl]-2-oxoethoxy]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)OCC(=O)c1cccc(CC2CCCCC2)c1
InChIInChI=1S/C20H28O3/c1-15(21)20(2,3)23-14-19(22)18-11-7-10-17(13-18)12-16-8-5-4-6-9-16/h7,10-11,13,16H,4-6,8-9,12,14H2,1-3H3
InChIKeyOBQCNKSXDQUKRI-UHFFFAOYSA-N
XLogP4.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(cyclobutylmethyl)phenyl]ethanone
CID 115017585
3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid
CID 122033239
1-[3-(thian-3-ylmethyl)phenyl]ethanone
CID 105495401
1-[4-(cyclooctylmethyl)phenyl]ethanone
CID 154098727
3-(thian-3-ylmethyl)benzoic acid
CID 105498140
1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione
CID 158607530
2-(oxan-2-yloxy)-1-[3-(2-phenylethyl)phenyl]ethanone
CID 157181032
1-[3-[(1-methylpyrrolidin-3-yl)methyl]phenyl]ethanone
CID 105471558
[2-(3-bromophenyl)-2-oxoethyl] 3-cyclopentylpropanoate
CID 23733164
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
2-cyclohexyl-N,2-dimethyl-N-[2-(3-methylphenyl)-2-oxoethyl]propanamide
CID 118603514
bis[4-(cyclohexylmethyl)phenyl] carbonate
CID 141347280

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(cyclohexylmethyl)phenyl]-2-oxoethoxy]-3-methylbutan-2-one?
The IUPAC name of 3-[2-[3-(cyclohexylmethyl)phenyl]-2-oxoethoxy]-3-methylbutan-2-one (CID 166765175) is 3-[2-[3-(cyclohexylmethyl)phenyl]-2-oxoethoxy]-3-methylbutan-2-one.
What is the SMILES notation for 3-[2-[3-(cyclohexylmethyl)phenyl]-2-oxoethoxy]-3-methylbutan-2-one?
The canonical SMILES for 3-[2-[3-(cyclohexylmethyl)phenyl]-2-oxoethoxy]-3-methylbutan-2-one is CC(=O)C(C)(C)OCC(=O)c1cccc(CC2CCCCC2)c1.
What is the InChIKey of 3-[2-[3-(cyclohexylmethyl)phenyl]-2-oxoethoxy]-3-methylbutan-2-one?
The InChIKey is OBQCNKSXDQUKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-15(21)20(2,3)23-14-19(22)18-11-7-10-17(13-18)12-16-8-5-4-6-9-16/h7,10-11,13,16H,4-6,8-9,12,14H2,1-3H3.
What are the key properties of 3-[2-[3-(cyclohexylmethyl)phenyl]-2-oxoethoxy]-3-methylbutan-2-one?
3-[2-[3-(cyclohexylmethyl)phenyl]-2-oxoethoxy]-3-methylbutan-2-one has a molecular weight of 316.44 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(cyclohexylmethyl)phenyl]-2-oxoethoxy]-3-methylbutan-2-one is sourced from PubChem (CID 166765175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).