4-(1-hydroxyethyl)-1,6,6-trimethyl-3-oxabicyclo[3.2.0]heptan-2-one

C11H18O3 — CID 89150759

IUPAC4-(1-hydroxyethyl)-1,6,6-trimethyl-3-oxabicyclo[3.2.0]heptan-2-one
SMILESCC(O)C1OC(=O)C2(C)CC(C)(C)C12
InChIInChI=1S/C11H18O3/c1-6(12)7-8-10(2,3)5-11(8,4)9(13)14-7/h6-8,12H,5H2,1-4H3
InChIKeyYGQQPZYOHUZOPV-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.35
Rot. Bonds1

About 4-(1-hydroxyethyl)-1,6,6-trimethyl-3-oxabicyclo[3.2.0]heptan-2-one

4-(1-hydroxyethyl)-1,6,6-trimethyl-3-oxabicyclo[3.2.0]heptan-2-one (PubChem CID 89150759) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4-(1-hydroxyethyl)-1,6,6-trimethyl-3-oxabicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name4-(1-hydroxyethyl)-1,6,6-trimethyl-3-oxabicyclo[3.2.0]heptan-2-one
PubChem CID89150759
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name4-(1-hydroxyethyl)-1,6,6-trimethyl-3-oxabicyclo[3.2.0]heptan-2-one
SMILESCC(O)C1OC(=O)C2(C)CC(C)(C)C12
InChIInChI=1S/C11H18O3/c1-6(12)7-8-10(2,3)5-11(8,4)9(13)14-7/h6-8,12H,5H2,1-4H3
InChIKeyYGQQPZYOHUZOPV-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxyethyl)-1,6,6-trimethyl-3-oxabicyclo[3.2.0]heptan-2-one?
The IUPAC name of 4-(1-hydroxyethyl)-1,6,6-trimethyl-3-oxabicyclo[3.2.0]heptan-2-one (CID 89150759) is 4-(1-hydroxyethyl)-1,6,6-trimethyl-3-oxabicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for 4-(1-hydroxyethyl)-1,6,6-trimethyl-3-oxabicyclo[3.2.0]heptan-2-one?
The canonical SMILES for 4-(1-hydroxyethyl)-1,6,6-trimethyl-3-oxabicyclo[3.2.0]heptan-2-one is CC(O)C1OC(=O)C2(C)CC(C)(C)C12.
What is the InChIKey of 4-(1-hydroxyethyl)-1,6,6-trimethyl-3-oxabicyclo[3.2.0]heptan-2-one?
The InChIKey is YGQQPZYOHUZOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-6(12)7-8-10(2,3)5-11(8,4)9(13)14-7/h6-8,12H,5H2,1-4H3.
What are the key properties of 4-(1-hydroxyethyl)-1,6,6-trimethyl-3-oxabicyclo[3.2.0]heptan-2-one?
4-(1-hydroxyethyl)-1,6,6-trimethyl-3-oxabicyclo[3.2.0]heptan-2-one has a molecular weight of 198.26 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxyethyl)-1,6,6-trimethyl-3-oxabicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 89150759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).