(5R,6S)-2-tert-butyl-5-hydroxy-6-methylcyclohex-2-ene-1,4-dione

C11H16O3 — CID 170009566

IUPAC(5R,6S)-2-tert-butyl-5-hydroxy-6-methylcyclohex-2-ene-1,4-dione
SMILESC[C@@H]1C(=O)C(C(C)(C)C)=CC(=O)[C@@H]1O
InChIInChI=1S/C11H16O3/c1-6-9(13)7(11(2,3)4)5-8(12)10(6)14/h5-6,10,14H,1-4H3/t6-,10-/m1/s1
InChIKeyMLGZZWZTMFJIIJ-LHLIQPBNSA-N
MW196.25 g/mol
LogP1.11
Rot. Bonds

About (5R,6S)-2-tert-butyl-5-hydroxy-6-methylcyclohex-2-ene-1,4-dione

(5R,6S)-2-tert-butyl-5-hydroxy-6-methylcyclohex-2-ene-1,4-dione (PubChem CID 170009566) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (5R,6S)-2-tert-butyl-5-hydroxy-6-methylcyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name(5R,6S)-2-tert-butyl-5-hydroxy-6-methylcyclohex-2-ene-1,4-dione
PubChem CID170009566
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(5R,6S)-2-tert-butyl-5-hydroxy-6-methylcyclohex-2-ene-1,4-dione
SMILESC[C@@H]1C(=O)C(C(C)(C)C)=CC(=O)[C@@H]1O
InChIInChI=1S/C11H16O3/c1-6-9(13)7(11(2,3)4)5-8(12)10(6)14/h5-6,10,14H,1-4H3/t6-,10-/m1/s1
InChIKeyMLGZZWZTMFJIIJ-LHLIQPBNSA-N
XLogP1.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-tert-butyl-5-hydroxy-6-methylcyclohex-2-ene-1,4-dione?
The IUPAC name of (5R,6S)-2-tert-butyl-5-hydroxy-6-methylcyclohex-2-ene-1,4-dione (CID 170009566) is (5R,6S)-2-tert-butyl-5-hydroxy-6-methylcyclohex-2-ene-1,4-dione.
What is the SMILES notation for (5R,6S)-2-tert-butyl-5-hydroxy-6-methylcyclohex-2-ene-1,4-dione?
The canonical SMILES for (5R,6S)-2-tert-butyl-5-hydroxy-6-methylcyclohex-2-ene-1,4-dione is C[C@@H]1C(=O)C(C(C)(C)C)=CC(=O)[C@@H]1O.
What is the InChIKey of (5R,6S)-2-tert-butyl-5-hydroxy-6-methylcyclohex-2-ene-1,4-dione?
The InChIKey is MLGZZWZTMFJIIJ-LHLIQPBNSA-N. The full InChI is InChI=1S/C11H16O3/c1-6-9(13)7(11(2,3)4)5-8(12)10(6)14/h5-6,10,14H,1-4H3/t6-,10-/m1/s1.
What are the key properties of (5R,6S)-2-tert-butyl-5-hydroxy-6-methylcyclohex-2-ene-1,4-dione?
(5R,6S)-2-tert-butyl-5-hydroxy-6-methylcyclohex-2-ene-1,4-dione has a molecular weight of 196.25 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-tert-butyl-5-hydroxy-6-methylcyclohex-2-ene-1,4-dione is sourced from PubChem (CID 170009566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).