(2S)-2-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)butane-1,3-dione

C13H20O3 — CID 164576936

IUPAC(2S)-2-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)butane-1,3-dione
SMILESCC(=O)[C@H](O)C(=O)C1=C(C)CCCC1(C)C
InChIInChI=1S/C13H20O3/c1-8-6-5-7-13(3,4)10(8)12(16)11(15)9(2)14/h11,15H,5-7H2,1-4H3/t11-/m0/s1
InChIKeyZRAXHNBRZXKKMP-NSHDSACASA-N
MW224.30 g/mol
LogP2.03
Rot. Bonds3

About (2S)-2-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)butane-1,3-dione

(2S)-2-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)butane-1,3-dione (PubChem CID 164576936) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)butane-1,3-dione.

Molecular Properties

Compound Name(2S)-2-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)butane-1,3-dione
PubChem CID164576936
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2S)-2-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)butane-1,3-dione
SMILESCC(=O)[C@H](O)C(=O)C1=C(C)CCCC1(C)C
InChIInChI=1S/C13H20O3/c1-8-6-5-7-13(3,4)10(8)12(16)11(15)9(2)14/h11,15H,5-7H2,1-4H3/t11-/m0/s1
InChIKeyZRAXHNBRZXKKMP-NSHDSACASA-N
XLogP2.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)butane-1,3-dione?
The IUPAC name of (2S)-2-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)butane-1,3-dione (CID 164576936) is (2S)-2-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)butane-1,3-dione.
What is the SMILES notation for (2S)-2-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)butane-1,3-dione?
The canonical SMILES for (2S)-2-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)butane-1,3-dione is CC(=O)[C@H](O)C(=O)C1=C(C)CCCC1(C)C.
What is the InChIKey of (2S)-2-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)butane-1,3-dione?
The InChIKey is ZRAXHNBRZXKKMP-NSHDSACASA-N. The full InChI is InChI=1S/C13H20O3/c1-8-6-5-7-13(3,4)10(8)12(16)11(15)9(2)14/h11,15H,5-7H2,1-4H3/t11-/m0/s1.
What are the key properties of (2S)-2-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)butane-1,3-dione?
(2S)-2-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)butane-1,3-dione has a molecular weight of 224.30 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)butane-1,3-dione is sourced from PubChem (CID 164576936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).