1-[3,5-bis(2-hydroxypropan-2-yl)phenyl]ethanone

C14H20O3 — CID 59095336

IUPAC1-[3,5-bis(2-hydroxypropan-2-yl)phenyl]ethanone
SMILESCC(=O)c1cc(C(C)(C)O)cc(C(C)(C)O)c1
InChIInChI=1S/C14H20O3/c1-9(15)10-6-11(13(2,3)16)8-12(7-10)14(4,5)17/h6-8,16-17H,1-5H3
InChIKeyHWUCZGUFRINFBI-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.34
Rot. Bonds3

About 1-[3,5-bis(2-hydroxypropan-2-yl)phenyl]ethanone

1-[3,5-bis(2-hydroxypropan-2-yl)phenyl]ethanone (PubChem CID 59095336) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[3,5-bis(2-hydroxypropan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3,5-bis(2-hydroxypropan-2-yl)phenyl]ethanone
PubChem CID59095336
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1-[3,5-bis(2-hydroxypropan-2-yl)phenyl]ethanone
SMILESCC(=O)c1cc(C(C)(C)O)cc(C(C)(C)O)c1
InChIInChI=1S/C14H20O3/c1-9(15)10-6-11(13(2,3)16)8-12(7-10)14(4,5)17/h6-8,16-17H,1-5H3
InChIKeyHWUCZGUFRINFBI-UHFFFAOYSA-N
XLogP2.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(2-hydroxypropan-2-yl)phenyl]ethanone?
The IUPAC name of 1-[3,5-bis(2-hydroxypropan-2-yl)phenyl]ethanone (CID 59095336) is 1-[3,5-bis(2-hydroxypropan-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3,5-bis(2-hydroxypropan-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[3,5-bis(2-hydroxypropan-2-yl)phenyl]ethanone is CC(=O)c1cc(C(C)(C)O)cc(C(C)(C)O)c1.
What is the InChIKey of 1-[3,5-bis(2-hydroxypropan-2-yl)phenyl]ethanone?
The InChIKey is HWUCZGUFRINFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-9(15)10-6-11(13(2,3)16)8-12(7-10)14(4,5)17/h6-8,16-17H,1-5H3.
What are the key properties of 1-[3,5-bis(2-hydroxypropan-2-yl)phenyl]ethanone?
1-[3,5-bis(2-hydroxypropan-2-yl)phenyl]ethanone has a molecular weight of 236.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(2-hydroxypropan-2-yl)phenyl]ethanone is sourced from PubChem (CID 59095336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).