4-ethyl-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

C11H18O2 — CID 14759598

IUPAC4-ethyl-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCCC1(O)C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C11H18O2/c1-5-11(13)8(2)6-9(12)7-10(11,3)4/h6,13H,5,7H2,1-4H3
InChIKeyZCHSVXBGIMTVOI-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.07
Rot. Bonds1

About 4-ethyl-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

4-ethyl-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 14759598) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 4-ethyl-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-ethyl-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID14759598
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name4-ethyl-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCCC1(O)C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C11H18O2/c1-5-11(13)8(2)6-9(12)7-10(11,3)4/h6,13H,5,7H2,1-4H3
InChIKeyZCHSVXBGIMTVOI-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of 4-ethyl-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one (CID 14759598) is 4-ethyl-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 4-ethyl-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 4-ethyl-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one is CCC1(O)C(C)=CC(=O)CC1(C)C.
What is the InChIKey of 4-ethyl-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is ZCHSVXBGIMTVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-11(13)8(2)6-9(12)7-10(11,3)4/h6,13H,5,7H2,1-4H3.
What are the key properties of 4-ethyl-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one?
4-ethyl-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 14759598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).