1-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C16H24O4 — CID 20669193

IUPAC1-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC1CC2OC2CC1C(C)OC(=O)C1CCC2OC2C1
InChIInChI=1S/C16H24O4/c1-8-5-13-15(20-13)7-11(8)9(2)18-16(17)10-3-4-12-14(6-10)19-12/h8-15H,3-7H2,1-2H3
InChIKeyYEGQNYJMNWOJHD-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.30
Rot. Bonds3

About 1-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

1-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 20669193) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 1-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name1-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID20669193
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name1-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC1CC2OC2CC1C(C)OC(=O)C1CCC2OC2C1
InChIInChI=1S/C16H24O4/c1-8-5-13-15(20-13)7-11(8)9(2)18-16(17)10-3-4-12-14(6-10)19-12/h8-15H,3-7H2,1-2H3
InChIKeyYEGQNYJMNWOJHD-UHFFFAOYSA-N
XLogP2.30
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 1-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 20669193) is 1-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 1-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 1-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC1CC2OC2CC1C(C)OC(=O)C1CCC2OC2C1.
What is the InChIKey of 1-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is YEGQNYJMNWOJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-8-5-13-15(20-13)7-11(8)9(2)18-16(17)10-3-4-12-14(6-10)19-12/h8-15H,3-7H2,1-2H3.
What are the key properties of 1-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
1-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 20669193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).