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

C10H16O2 — CID 556628

IUPAC2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one
SMILESCC1CC=C(C(C)(C)O)C(=O)C1
InChIInChI=1S/C10H16O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h5,7,12H,4,6H2,1-3H3
InChIKeySNBPZAIQWQXUCR-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.68
Rot. Bonds1

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

2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one (PubChem CID 556628) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one
PubChem CID556628
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one
SMILESCC1CC=C(C(C)(C)O)C(=O)C1
InChIInChI=1S/C10H16O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h5,7,12H,4,6H2,1-3H3
InChIKeySNBPZAIQWQXUCR-UHFFFAOYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one?
The IUPAC name of 2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one (CID 556628) is 2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one?
The canonical SMILES for 2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one is CC1CC=C(C(C)(C)O)C(=O)C1.
What is the InChIKey of 2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one?
The InChIKey is SNBPZAIQWQXUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h5,7,12H,4,6H2,1-3H3.
What are the key properties of 2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one?
2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 556628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).