5-[(2S)-1-hydroxypropan-2-yl]cyclohexa-2,4-dien-1-one

C9H12O2 — CID 86325316

IUPAC5-[(2S)-1-hydroxypropan-2-yl]cyclohexa-2,4-dien-1-one
SMILESC[C@H](CO)C1=CC=CC(=O)C1
InChIInChI=1S/C9H12O2/c1-7(6-10)8-3-2-4-9(11)5-8/h2-4,7,10H,5-6H2,1H3/t7-/m1/s1
InChIKeyUXWWXOPFZBZFAF-SSDOTTSWSA-N
MW152.19 g/mol
LogP1.07
Rot. Bonds2

About 5-[(2S)-1-hydroxypropan-2-yl]cyclohexa-2,4-dien-1-one

5-[(2S)-1-hydroxypropan-2-yl]cyclohexa-2,4-dien-1-one (PubChem CID 86325316) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 5-[(2S)-1-hydroxypropan-2-yl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-[(2S)-1-hydroxypropan-2-yl]cyclohexa-2,4-dien-1-one
PubChem CID86325316
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name5-[(2S)-1-hydroxypropan-2-yl]cyclohexa-2,4-dien-1-one
SMILESC[C@H](CO)C1=CC=CC(=O)C1
InChIInChI=1S/C9H12O2/c1-7(6-10)8-3-2-4-9(11)5-8/h2-4,7,10H,5-6H2,1H3/t7-/m1/s1
InChIKeyUXWWXOPFZBZFAF-SSDOTTSWSA-N
XLogP1.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-hydroxypropan-2-yl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 5-[(2S)-1-hydroxypropan-2-yl]cyclohexa-2,4-dien-1-one (CID 86325316) is 5-[(2S)-1-hydroxypropan-2-yl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-[(2S)-1-hydroxypropan-2-yl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-[(2S)-1-hydroxypropan-2-yl]cyclohexa-2,4-dien-1-one is C[C@H](CO)C1=CC=CC(=O)C1.
What is the InChIKey of 5-[(2S)-1-hydroxypropan-2-yl]cyclohexa-2,4-dien-1-one?
The InChIKey is UXWWXOPFZBZFAF-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12O2/c1-7(6-10)8-3-2-4-9(11)5-8/h2-4,7,10H,5-6H2,1H3/t7-/m1/s1.
What are the key properties of 5-[(2S)-1-hydroxypropan-2-yl]cyclohexa-2,4-dien-1-one?
5-[(2S)-1-hydroxypropan-2-yl]cyclohexa-2,4-dien-1-one has a molecular weight of 152.19 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-hydroxypropan-2-yl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 86325316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).