5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one

C10H16O3 — CID 548041

IUPAC5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one
SMILESCC1=CCC(O)(C(C)(C)O)CC1=O
InChIInChI=1S/C10H16O3/c1-7-4-5-10(13,6-8(7)11)9(2,3)12/h4,12-13H,5-6H2,1-3H3
InChIKeyBPFUKNYUSDYWQM-UHFFFAOYSA-N
MW184.23 g/mol
LogP0.80
Rot. Bonds1

About 5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one

5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one (PubChem CID 548041) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one
PubChem CID548041
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one
SMILESCC1=CCC(O)(C(C)(C)O)CC1=O
InChIInChI=1S/C10H16O3/c1-7-4-5-10(13,6-8(7)11)9(2,3)12/h4,12-13H,5-6H2,1-3H3
InChIKeyBPFUKNYUSDYWQM-UHFFFAOYSA-N
XLogP0.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of 5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one (CID 548041) is 5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one is CC1=CCC(O)(C(C)(C)O)CC1=O.
What is the InChIKey of 5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
The InChIKey is BPFUKNYUSDYWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-7-4-5-10(13,6-8(7)11)9(2,3)12/h4,12-13H,5-6H2,1-3H3.
What are the key properties of 5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one has a molecular weight of 184.23 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 548041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).