6-(2-hydroxypropan-2-yl)-3-methyl-2-prop-2-enylcyclohexan-1-one

C13H22O2 — CID 23443076

IUPAC6-(2-hydroxypropan-2-yl)-3-methyl-2-prop-2-enylcyclohexan-1-one
SMILESC=CCC1C(=O)C(C(C)(C)O)CCC1C
InChIInChI=1S/C13H22O2/c1-5-6-10-9(2)7-8-11(12(10)14)13(3,4)15/h5,9-11,15H,1,6-8H2,2-4H3
InChIKeySDOGCOVZQFMFJM-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.56
Rot. Bonds3

About 6-(2-hydroxypropan-2-yl)-3-methyl-2-prop-2-enylcyclohexan-1-one

6-(2-hydroxypropan-2-yl)-3-methyl-2-prop-2-enylcyclohexan-1-one (PubChem CID 23443076) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 6-(2-hydroxypropan-2-yl)-3-methyl-2-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Name6-(2-hydroxypropan-2-yl)-3-methyl-2-prop-2-enylcyclohexan-1-one
PubChem CID23443076
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name6-(2-hydroxypropan-2-yl)-3-methyl-2-prop-2-enylcyclohexan-1-one
SMILESC=CCC1C(=O)C(C(C)(C)O)CCC1C
InChIInChI=1S/C13H22O2/c1-5-6-10-9(2)7-8-11(12(10)14)13(3,4)15/h5,9-11,15H,1,6-8H2,2-4H3
InChIKeySDOGCOVZQFMFJM-UHFFFAOYSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxypropan-2-yl)-3-methyl-2-prop-2-enylcyclohexan-1-one?
The IUPAC name of 6-(2-hydroxypropan-2-yl)-3-methyl-2-prop-2-enylcyclohexan-1-one (CID 23443076) is 6-(2-hydroxypropan-2-yl)-3-methyl-2-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for 6-(2-hydroxypropan-2-yl)-3-methyl-2-prop-2-enylcyclohexan-1-one?
The canonical SMILES for 6-(2-hydroxypropan-2-yl)-3-methyl-2-prop-2-enylcyclohexan-1-one is C=CCC1C(=O)C(C(C)(C)O)CCC1C.
What is the InChIKey of 6-(2-hydroxypropan-2-yl)-3-methyl-2-prop-2-enylcyclohexan-1-one?
The InChIKey is SDOGCOVZQFMFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-6-10-9(2)7-8-11(12(10)14)13(3,4)15/h5,9-11,15H,1,6-8H2,2-4H3.
What are the key properties of 6-(2-hydroxypropan-2-yl)-3-methyl-2-prop-2-enylcyclohexan-1-one?
6-(2-hydroxypropan-2-yl)-3-methyl-2-prop-2-enylcyclohexan-1-one has a molecular weight of 210.32 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxypropan-2-yl)-3-methyl-2-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 23443076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).