(6R)-6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one

C11H18O3 — CID 10397832

IUPAC(6R)-6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(CCO)C(C)(C)C[C@@H](O)C1=O
InChIInChI=1S/C11H18O3/c1-7-8(4-5-12)11(2,3)6-9(13)10(7)14/h9,12-13H,4-6H2,1-3H3/t9-/m1/s1
InChIKeyQIOYKXMTBUDZHZ-SECBINFHSA-N
MW198.26 g/mol
LogP1.05
Rot. Bonds2

About (6R)-6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one

(6R)-6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 10397832) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (6R)-6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6R)-6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID10397832
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(6R)-6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(CCO)C(C)(C)C[C@@H](O)C1=O
InChIInChI=1S/C11H18O3/c1-7-8(4-5-12)11(2,3)6-9(13)10(7)14/h9,12-13H,4-6H2,1-3H3/t9-/m1/s1
InChIKeyQIOYKXMTBUDZHZ-SECBINFHSA-N
XLogP1.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of (6R)-6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one (CID 10397832) is (6R)-6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (6R)-6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (6R)-6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(CCO)C(C)(C)C[C@@H](O)C1=O.
What is the InChIKey of (6R)-6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is QIOYKXMTBUDZHZ-SECBINFHSA-N. The full InChI is InChI=1S/C11H18O3/c1-7-8(4-5-12)11(2,3)6-9(13)10(7)14/h9,12-13H,4-6H2,1-3H3/t9-/m1/s1.
What are the key properties of (6R)-6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one?
(6R)-6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 198.26 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 10397832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).