3-(1-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one

C11H18O2 — CID 14676447

IUPAC3-(1-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(C(C)O)C(C)(C)CCC1=O
InChIInChI=1S/C11H18O2/c1-7-9(13)5-6-11(3,4)10(7)8(2)12/h8,12H,5-6H2,1-4H3
InChIKeyJYJJAYUPJXAPSH-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.07
Rot. Bonds1

About 3-(1-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one

3-(1-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 14676447) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID14676447
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-(1-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(C(C)O)C(C)(C)CCC1=O
InChIInChI=1S/C11H18O2/c1-7-9(13)5-6-11(3,4)10(7)8(2)12/h8,12H,5-6H2,1-4H3
InChIKeyJYJJAYUPJXAPSH-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 3-(1-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(1-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one (CID 14676447) is 3-(1-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(1-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(1-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(C(C)O)C(C)(C)CCC1=O.
What is the InChIKey of 3-(1-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is JYJJAYUPJXAPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-7-9(13)5-6-11(3,4)10(7)8(2)12/h8,12H,5-6H2,1-4H3.
What are the key properties of 3-(1-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one?
3-(1-hydroxyethyl)-2,4,4-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 3-(1-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 14676447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).