1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone

C17H20O2 — CID 69279440

IUPAC1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)C1(C(C)(C)O)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C17H20O2/c1-13(18)17(16(2,3)19)11-9-15(10-12-17)14-7-5-4-6-8-14/h4-11,19H,12H2,1-3H3
InChIKeyAQJSFQWXKWNHLW-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.38
Rot. Bonds3

About 1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone

1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone (PubChem CID 69279440) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
PubChem CID69279440
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)C1(C(C)(C)O)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C17H20O2/c1-13(18)17(16(2,3)19)11-9-15(10-12-17)14-7-5-4-6-8-14/h4-11,19H,12H2,1-3H3
InChIKeyAQJSFQWXKWNHLW-UHFFFAOYSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone?
The IUPAC name of 1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone (CID 69279440) is 1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone.
What is the SMILES notation for 1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone?
The canonical SMILES for 1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone is CC(=O)C1(C(C)(C)O)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone?
The InChIKey is AQJSFQWXKWNHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-13(18)17(16(2,3)19)11-9-15(10-12-17)14-7-5-4-6-8-14/h4-11,19H,12H2,1-3H3.
What are the key properties of 1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone?
1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone has a molecular weight of 256.34 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone is sourced from PubChem (CID 69279440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).