2-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-1-yl)butyl]-7-oxabicyclo[4.1.0]heptane

C17H28O2 — CID 54222269

IUPAC2-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-1-yl)butyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC1CC(CCCCC23CCCCC2O3)CC2OC12
InChIInChI=1S/C17H28O2/c1-12-10-13(11-14-16(12)18-14)6-2-4-8-17-9-5-3-7-15(17)19-17/h12-16H,2-11H2,1H3
InChIKeyQDKUWTACOFMEEO-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.07
Rot. Bonds5

About 2-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-1-yl)butyl]-7-oxabicyclo[4.1.0]heptane

2-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-1-yl)butyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 54222269) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-1-yl)butyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name2-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-1-yl)butyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID54222269
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name2-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-1-yl)butyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC1CC(CCCCC23CCCCC2O3)CC2OC12
InChIInChI=1S/C17H28O2/c1-12-10-13(11-14-16(12)18-14)6-2-4-8-17-9-5-3-7-15(17)19-17/h12-16H,2-11H2,1H3
InChIKeyQDKUWTACOFMEEO-UHFFFAOYSA-N
XLogP4.07
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-1-yl)butyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 2-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-1-yl)butyl]-7-oxabicyclo[4.1.0]heptane (CID 54222269) is 2-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-1-yl)butyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 2-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-1-yl)butyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 2-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-1-yl)butyl]-7-oxabicyclo[4.1.0]heptane is CC1CC(CCCCC23CCCCC2O3)CC2OC12.
What is the InChIKey of 2-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-1-yl)butyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is QDKUWTACOFMEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-12-10-13(11-14-16(12)18-14)6-2-4-8-17-9-5-3-7-15(17)19-17/h12-16H,2-11H2,1H3.
What are the key properties of 2-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-1-yl)butyl]-7-oxabicyclo[4.1.0]heptane?
2-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-1-yl)butyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 264.41 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-1-yl)butyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 54222269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).