3-[3-(oxiran-2-ylmethoxy)propyl]-7-oxabicyclo[4.1.0]heptane

C12H20O3 — CID 175420285

IUPAC3-[3-(oxiran-2-ylmethoxy)propyl]-7-oxabicyclo[4.1.0]heptane
SMILESC(COCC1CO1)CC1CCC2OC2C1
InChIInChI=1S/C12H20O3/c1(5-13-7-10-8-14-10)2-9-3-4-11-12(6-9)15-11/h9-12H,1-8H2
InChIKeyLUDXNBHHYLZBKJ-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.75
Rot. Bonds6

About 3-[3-(oxiran-2-ylmethoxy)propyl]-7-oxabicyclo[4.1.0]heptane

3-[3-(oxiran-2-ylmethoxy)propyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 175420285) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-[3-(oxiran-2-ylmethoxy)propyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[3-(oxiran-2-ylmethoxy)propyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID175420285
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-[3-(oxiran-2-ylmethoxy)propyl]-7-oxabicyclo[4.1.0]heptane
SMILESC(COCC1CO1)CC1CCC2OC2C1
InChIInChI=1S/C12H20O3/c1(5-13-7-10-8-14-10)2-9-3-4-11-12(6-9)15-11/h9-12H,1-8H2
InChIKeyLUDXNBHHYLZBKJ-UHFFFAOYSA-N
XLogP1.75
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(oxiran-2-ylmethoxy)propyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[3-(oxiran-2-ylmethoxy)propyl]-7-oxabicyclo[4.1.0]heptane (CID 175420285) is 3-[3-(oxiran-2-ylmethoxy)propyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[3-(oxiran-2-ylmethoxy)propyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[3-(oxiran-2-ylmethoxy)propyl]-7-oxabicyclo[4.1.0]heptane is C(COCC1CO1)CC1CCC2OC2C1.
What is the InChIKey of 3-[3-(oxiran-2-ylmethoxy)propyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is LUDXNBHHYLZBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1(5-13-7-10-8-14-10)2-9-3-4-11-12(6-9)15-11/h9-12H,1-8H2.
What are the key properties of 3-[3-(oxiran-2-ylmethoxy)propyl]-7-oxabicyclo[4.1.0]heptane?
3-[3-(oxiran-2-ylmethoxy)propyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 212.29 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxiran-2-ylmethoxy)propyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 175420285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).