ethane;1-methyl-3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane

C19H36O2 — CID 91611830

IUPACethane;1-methyl-3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC.CC.CC12CC(CC3CCC4OC4(C)C3)CCC1O2
InChIInChI=1S/C15H24O2.2C2H6/c1-14-8-10(3-5-12(14)16-14)7-11-4-6-13-15(2,9-11)17-13;2*1-2/h10-13H,3-9H2,1-2H3;2*1-2H3
InChIKeyODXYPTBKTAOIKL-UHFFFAOYSA-N
MW296.49 g/mol
LogP5.34
Rot. Bonds2

About ethane;1-methyl-3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane

ethane;1-methyl-3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 91611830) has the molecular formula C19H36O2 and a molecular weight of 296.49 g/mol. Its IUPAC name is ethane;1-methyl-3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Nameethane;1-methyl-3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID91611830
Molecular FormulaC19H36O2
Molecular Weight296.49 g/mol
Exact Mass296.27
IUPAC Nameethane;1-methyl-3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC.CC.CC12CC(CC3CCC4OC4(C)C3)CCC1O2
InChIInChI=1S/C15H24O2.2C2H6/c1-14-8-10(3-5-12(14)16-14)7-11-4-6-13-15(2,9-11)17-13;2*1-2/h10-13H,3-9H2,1-2H3;2*1-2H3
InChIKeyODXYPTBKTAOIKL-UHFFFAOYSA-N
XLogP5.34
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.49
LogP ≤ 55.34
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 ethane;1-methyl-3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of ethane;1-methyl-3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane (CID 91611830) is ethane;1-methyl-3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for ethane;1-methyl-3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for ethane;1-methyl-3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane is CC.CC.CC12CC(CC3CCC4OC4(C)C3)CCC1O2.
What is the InChIKey of ethane;1-methyl-3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is ODXYPTBKTAOIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2.2C2H6/c1-14-8-10(3-5-12(14)16-14)7-11-4-6-13-15(2,9-11)17-13;2*1-2/h10-13H,3-9H2,1-2H3;2*1-2H3.
What are the key properties of ethane;1-methyl-3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane?
ethane;1-methyl-3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 296.49 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 91611830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).