4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one

C13H22O2 — CID 539340

IUPAC4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one
SMILESCC(=O)C=CC1C(C)(C)CCCC1(C)O
InChIInChI=1S/C13H22O2/c1-10(14)6-7-11-12(2,3)8-5-9-13(11,4)15/h6-7,11,15H,5,8-9H2,1-4H3
InChIKeySFRUDMZKQYLSRE-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.71
Rot. Bonds2

About 4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one

4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one (PubChem CID 539340) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one.

Molecular Properties

Compound Name4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one
PubChem CID539340
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one
SMILESCC(=O)C=CC1C(C)(C)CCCC1(C)O
InChIInChI=1S/C13H22O2/c1-10(14)6-7-11-12(2,3)8-5-9-13(11,4)15/h6-7,11,15H,5,8-9H2,1-4H3
InChIKeySFRUDMZKQYLSRE-UHFFFAOYSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one?
The IUPAC name of 4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one (CID 539340) is 4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one.
What is the SMILES notation for 4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one?
The canonical SMILES for 4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one is CC(=O)C=CC1C(C)(C)CCCC1(C)O.
What is the InChIKey of 4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one?
The InChIKey is SFRUDMZKQYLSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-10(14)6-7-11-12(2,3)8-5-9-13(11,4)15/h6-7,11,15H,5,8-9H2,1-4H3.
What are the key properties of 4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one?
4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one has a molecular weight of 210.32 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one is sourced from PubChem (CID 539340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).