4-(propoxymethyl)spiro[7-oxabicyclo[4.1.0]heptane-3,1'-cyclobutane]

C13H22O2 — CID 139927662

IUPAC4-(propoxymethyl)spiro[7-oxabicyclo[4.1.0]heptane-3,1'-cyclobutane]
SMILESCCCOCC1CC2OC2CC12CCC2
InChIInChI=1S/C13H22O2/c1-2-6-14-9-10-7-11-12(15-11)8-13(10)4-3-5-13/h10-12H,2-9H2,1H3
InChIKeyVKKQADJMTCCVQS-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.76
Rot. Bonds4

About 4-(propoxymethyl)spiro[7-oxabicyclo[4.1.0]heptane-3,1'-cyclobutane]

4-(propoxymethyl)spiro[7-oxabicyclo[4.1.0]heptane-3,1'-cyclobutane] (PubChem CID 139927662) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-(propoxymethyl)spiro[7-oxabicyclo[4.1.0]heptane-3,1'-cyclobutane].

Molecular Properties

Compound Name4-(propoxymethyl)spiro[7-oxabicyclo[4.1.0]heptane-3,1'-cyclobutane]
PubChem CID139927662
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name4-(propoxymethyl)spiro[7-oxabicyclo[4.1.0]heptane-3,1'-cyclobutane]
SMILESCCCOCC1CC2OC2CC12CCC2
InChIInChI=1S/C13H22O2/c1-2-6-14-9-10-7-11-12(15-11)8-13(10)4-3-5-13/h10-12H,2-9H2,1H3
InChIKeyVKKQADJMTCCVQS-UHFFFAOYSA-N
XLogP2.76
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.76
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 4-(propoxymethyl)spiro[7-oxabicyclo[4.1.0]heptane-3,1'-cyclobutane]?
The IUPAC name of 4-(propoxymethyl)spiro[7-oxabicyclo[4.1.0]heptane-3,1'-cyclobutane] (CID 139927662) is 4-(propoxymethyl)spiro[7-oxabicyclo[4.1.0]heptane-3,1'-cyclobutane].
What is the SMILES notation for 4-(propoxymethyl)spiro[7-oxabicyclo[4.1.0]heptane-3,1'-cyclobutane]?
The canonical SMILES for 4-(propoxymethyl)spiro[7-oxabicyclo[4.1.0]heptane-3,1'-cyclobutane] is CCCOCC1CC2OC2CC12CCC2.
What is the InChIKey of 4-(propoxymethyl)spiro[7-oxabicyclo[4.1.0]heptane-3,1'-cyclobutane]?
The InChIKey is VKKQADJMTCCVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-2-6-14-9-10-7-11-12(15-11)8-13(10)4-3-5-13/h10-12H,2-9H2,1H3.
What are the key properties of 4-(propoxymethyl)spiro[7-oxabicyclo[4.1.0]heptane-3,1'-cyclobutane]?
4-(propoxymethyl)spiro[7-oxabicyclo[4.1.0]heptane-3,1'-cyclobutane] has a molecular weight of 210.32 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propoxymethyl)spiro[7-oxabicyclo[4.1.0]heptane-3,1'-cyclobutane] is sourced from PubChem (CID 139927662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).