2-(4-hydroxy-3-methylbut-1-enyl)-5,5-dimethylcyclohex-2-en-1-one

C13H20O2 — CID 152696850

IUPAC2-(4-hydroxy-3-methylbut-1-enyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC(C=CC1=CCC(C)(C)CC1=O)CO
InChIInChI=1S/C13H20O2/c1-10(9-14)4-5-11-6-7-13(2,3)8-12(11)15/h4-6,10,14H,7-9H2,1-3H3
InChIKeyZQSXOTFXKVIMIM-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.49
Rot. Bonds3

About 2-(4-hydroxy-3-methylbut-1-enyl)-5,5-dimethylcyclohex-2-en-1-one

2-(4-hydroxy-3-methylbut-1-enyl)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 152696850) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methylbut-1-enyl)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(4-hydroxy-3-methylbut-1-enyl)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID152696850
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-(4-hydroxy-3-methylbut-1-enyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC(C=CC1=CCC(C)(C)CC1=O)CO
InChIInChI=1S/C13H20O2/c1-10(9-14)4-5-11-6-7-13(2,3)8-12(11)15/h4-6,10,14H,7-9H2,1-3H3
InChIKeyZQSXOTFXKVIMIM-UHFFFAOYSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methylbut-1-enyl)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(4-hydroxy-3-methylbut-1-enyl)-5,5-dimethylcyclohex-2-en-1-one (CID 152696850) is 2-(4-hydroxy-3-methylbut-1-enyl)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(4-hydroxy-3-methylbut-1-enyl)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(4-hydroxy-3-methylbut-1-enyl)-5,5-dimethylcyclohex-2-en-1-one is CC(C=CC1=CCC(C)(C)CC1=O)CO.
What is the InChIKey of 2-(4-hydroxy-3-methylbut-1-enyl)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is ZQSXOTFXKVIMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(9-14)4-5-11-6-7-13(2,3)8-12(11)15/h4-6,10,14H,7-9H2,1-3H3.
What are the key properties of 2-(4-hydroxy-3-methylbut-1-enyl)-5,5-dimethylcyclohex-2-en-1-one?
2-(4-hydroxy-3-methylbut-1-enyl)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methylbut-1-enyl)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 152696850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).