1-methyl-3-(1-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-propyl-7-oxabicyclo[4.1.0]heptane

C20H34O2 — CID 59766006

IUPAC1-methyl-3-(1-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-propyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCC1CC(C2CC(CCC)C3OC3(C)C2)CC2(C)OC12
InChIInChI=1S/C20H34O2/c1-5-7-13-9-15(11-19(3)17(13)21-19)16-10-14(8-6-2)18-20(4,12-16)22-18/h13-18H,5-12H2,1-4H3
InChIKeyGVRPRSYQBFHFQJ-UHFFFAOYSA-N
MW306.49 g/mol
LogP4.95
Rot. Bonds5

About 1-methyl-3-(1-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-propyl-7-oxabicyclo[4.1.0]heptane

1-methyl-3-(1-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-propyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 59766006) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 1-methyl-3-(1-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-propyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-methyl-3-(1-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-propyl-7-oxabicyclo[4.1.0]heptane
PubChem CID59766006
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name1-methyl-3-(1-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-propyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCC1CC(C2CC(CCC)C3OC3(C)C2)CC2(C)OC12
InChIInChI=1S/C20H34O2/c1-5-7-13-9-15(11-19(3)17(13)21-19)16-10-14(8-6-2)18-20(4,12-16)22-18/h13-18H,5-12H2,1-4H3
InChIKeyGVRPRSYQBFHFQJ-UHFFFAOYSA-N
XLogP4.95
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-3-(1-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-propyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-methyl-3-(1-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-propyl-7-oxabicyclo[4.1.0]heptane (CID 59766006) is 1-methyl-3-(1-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-propyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-methyl-3-(1-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-propyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-methyl-3-(1-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-propyl-7-oxabicyclo[4.1.0]heptane is CCCC1CC(C2CC(CCC)C3OC3(C)C2)CC2(C)OC12.
What is the InChIKey of 1-methyl-3-(1-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-propyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is GVRPRSYQBFHFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-5-7-13-9-15(11-19(3)17(13)21-19)16-10-14(8-6-2)18-20(4,12-16)22-18/h13-18H,5-12H2,1-4H3.
What are the key properties of 1-methyl-3-(1-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-propyl-7-oxabicyclo[4.1.0]heptane?
1-methyl-3-(1-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-propyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 306.49 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)-5-propyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59766006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).