(4R)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one

C12H20O3 — CID 44559269

IUPAC(4R)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESC[C@H](O)CC[C@@]1(O)C=CC(=O)CC1(C)C
InChIInChI=1S/C12H20O3/c1-9(13)4-6-12(15)7-5-10(14)8-11(12,2)3/h5,7,9,13,15H,4,6,8H2,1-3H3/t9-,12+/m0/s1
InChIKeySVTJGOWNZBEVLD-JOYOIKCWSA-N
MW212.29 g/mol
LogP1.43
Rot. Bonds3

About (4R)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one

(4R)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 44559269) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (4R)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID44559269
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(4R)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESC[C@H](O)CC[C@@]1(O)C=CC(=O)CC1(C)C
InChIInChI=1S/C12H20O3/c1-9(13)4-6-12(15)7-5-10(14)8-11(12,2)3/h5,7,9,13,15H,4,6,8H2,1-3H3/t9-,12+/m0/s1
InChIKeySVTJGOWNZBEVLD-JOYOIKCWSA-N
XLogP1.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of (4R)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one (CID 44559269) is (4R)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4R)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (4R)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one is C[C@H](O)CC[C@@]1(O)C=CC(=O)CC1(C)C.
What is the InChIKey of (4R)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is SVTJGOWNZBEVLD-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H20O3/c1-9(13)4-6-12(15)7-5-10(14)8-11(12,2)3/h5,7,9,13,15H,4,6,8H2,1-3H3/t9-,12+/m0/s1.
What are the key properties of (4R)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one?
(4R)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 212.29 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 44559269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).