4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)butan-2-one

C13H22O3 — CID 540041

IUPAC4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)butan-2-one
SMILESCC(=O)CCC12OC1(C)CC(O)CC2(C)C
InChIInChI=1S/C13H22O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h10,15H,5-8H2,1-4H3
InChIKeyMGKOACLXSRRQGD-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.06
Rot. Bonds3

About 4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)butan-2-one

4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)butan-2-one (PubChem CID 540041) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)butan-2-one
PubChem CID540041
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)butan-2-one
SMILESCC(=O)CCC12OC1(C)CC(O)CC2(C)C
InChIInChI=1S/C13H22O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h10,15H,5-8H2,1-4H3
InChIKeyMGKOACLXSRRQGD-UHFFFAOYSA-N
XLogP2.06
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)butan-2-one?
The IUPAC name of 4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)butan-2-one (CID 540041) is 4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)butan-2-one.
What is the SMILES notation for 4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)butan-2-one?
The canonical SMILES for 4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)butan-2-one is CC(=O)CCC12OC1(C)CC(O)CC2(C)C.
What is the InChIKey of 4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)butan-2-one?
The InChIKey is MGKOACLXSRRQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h10,15H,5-8H2,1-4H3.
What are the key properties of 4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)butan-2-one?
4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)butan-2-one has a molecular weight of 226.32 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)butan-2-one is sourced from PubChem (CID 540041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).