1-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)ethanone

C11H18O2 — CID 10797516

IUPAC1-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)ethanone
SMILESCC(=O)C1C(C)=CC(O)CC1(C)C
InChIInChI=1S/C11H18O2/c1-7-5-9(13)6-11(3,4)10(7)8(2)12/h5,9-10,13H,6H2,1-4H3
InChIKeyKPSXGWLDPLIGTG-UHFFFAOYSA-N
MW182.26 g/mol
LogP1.93
Rot. Bonds1

About 1-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)ethanone

1-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)ethanone (PubChem CID 10797516) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)ethanone
PubChem CID10797516
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)ethanone
SMILESCC(=O)C1C(C)=CC(O)CC1(C)C
InChIInChI=1S/C11H18O2/c1-7-5-9(13)6-11(3,4)10(7)8(2)12/h5,9-10,13H,6H2,1-4H3
InChIKeyKPSXGWLDPLIGTG-UHFFFAOYSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.93
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 1-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)ethanone?
The IUPAC name of 1-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)ethanone (CID 10797516) is 1-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)ethanone.
What is the SMILES notation for 1-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)ethanone?
The canonical SMILES for 1-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)ethanone is CC(=O)C1C(C)=CC(O)CC1(C)C.
What is the InChIKey of 1-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)ethanone?
The InChIKey is KPSXGWLDPLIGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-7-5-9(13)6-11(3,4)10(7)8(2)12/h5,9-10,13H,6H2,1-4H3.
What are the key properties of 1-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)ethanone?
1-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)ethanone has a molecular weight of 182.26 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)ethanone is sourced from PubChem (CID 10797516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).