(4,4-dimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)-ethoxymethanol

C11H20O3 — CID 123934904

IUPAC(4,4-dimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)-ethoxymethanol
SMILESCCOC(O)C1CC(C)(C)CC2OC21
InChIInChI=1S/C11H20O3/c1-4-13-10(12)7-5-11(2,3)6-8-9(7)14-8/h7-10,12H,4-6H2,1-3H3
InChIKeyXQVBACFKYMIJBG-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.54
Rot. Bonds3

About (4,4-dimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)-ethoxymethanol

(4,4-dimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)-ethoxymethanol (PubChem CID 123934904) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (4,4-dimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)-ethoxymethanol.

Molecular Properties

Compound Name(4,4-dimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)-ethoxymethanol
PubChem CID123934904
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(4,4-dimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)-ethoxymethanol
SMILESCCOC(O)C1CC(C)(C)CC2OC21
InChIInChI=1S/C11H20O3/c1-4-13-10(12)7-5-11(2,3)6-8-9(7)14-8/h7-10,12H,4-6H2,1-3H3
InChIKeyXQVBACFKYMIJBG-UHFFFAOYSA-N
XLogP1.54
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)-ethoxymethanol?
The IUPAC name of (4,4-dimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)-ethoxymethanol (CID 123934904) is (4,4-dimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)-ethoxymethanol.
What is the SMILES notation for (4,4-dimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)-ethoxymethanol?
The canonical SMILES for (4,4-dimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)-ethoxymethanol is CCOC(O)C1CC(C)(C)CC2OC21.
What is the InChIKey of (4,4-dimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)-ethoxymethanol?
The InChIKey is XQVBACFKYMIJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-4-13-10(12)7-5-11(2,3)6-8-9(7)14-8/h7-10,12H,4-6H2,1-3H3.
What are the key properties of (4,4-dimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)-ethoxymethanol?
(4,4-dimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)-ethoxymethanol has a molecular weight of 200.28 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)-ethoxymethanol is sourced from PubChem (CID 123934904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).