(5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione

C9H12O3 — CID 170009983

IUPAC(5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione
SMILESCC1=C(C)C(=O)[C@](C)(O)CC1=O
InChIInChI=1S/C9H12O3/c1-5-6(2)8(11)9(3,12)4-7(5)10/h12H,4H2,1-3H3/t9-/m1/s1
InChIKeyIEYUGLPLILFFNI-SECBINFHSA-N
MW168.19 g/mol
LogP0.62
Rot. Bonds

About (5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione

(5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione (PubChem CID 170009983) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name(5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione
PubChem CID170009983
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione
SMILESCC1=C(C)C(=O)[C@](C)(O)CC1=O
InChIInChI=1S/C9H12O3/c1-5-6(2)8(11)9(3,12)4-7(5)10/h12H,4H2,1-3H3/t9-/m1/s1
InChIKeyIEYUGLPLILFFNI-SECBINFHSA-N
XLogP0.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione?
The IUPAC name of (5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione (CID 170009983) is (5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione.
What is the SMILES notation for (5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione?
The canonical SMILES for (5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione is CC1=C(C)C(=O)[C@](C)(O)CC1=O.
What is the InChIKey of (5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione?
The InChIKey is IEYUGLPLILFFNI-SECBINFHSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-6(2)8(11)9(3,12)4-7(5)10/h12H,4H2,1-3H3/t9-/m1/s1.
What are the key properties of (5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione?
(5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione has a molecular weight of 168.19 g/mol, XLogP of 0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione is sourced from PubChem (CID 170009983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).