4-[1,1-bis(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol

C22H36O3 — CID 23158096

IUPAC4-[1,1-bis(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol
SMILESCCCC(C1CCC(O)CC1)(C1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C22H36O3/c1-2-11-22(14-3-7-17(23)8-4-14,15-5-9-18-20(12-15)24-18)16-6-10-19-21(13-16)25-19/h14-21,23H,2-13H2,1H3
InChIKeyAJPPIGBXHIZOCH-UHFFFAOYSA-N
MW348.53 g/mol
LogP4.46
Rot. Bonds5

About 4-[1,1-bis(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol

4-[1,1-bis(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol (PubChem CID 23158096) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 4-[1,1-bis(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[1,1-bis(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol
PubChem CID23158096
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name4-[1,1-bis(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol
SMILESCCCC(C1CCC(O)CC1)(C1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C22H36O3/c1-2-11-22(14-3-7-17(23)8-4-14,15-5-9-18-20(12-15)24-18)16-6-10-19-21(13-16)25-19/h14-21,23H,2-13H2,1H3
InChIKeyAJPPIGBXHIZOCH-UHFFFAOYSA-N
XLogP4.46
TPSA45.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[1,1-bis(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol?
The IUPAC name of 4-[1,1-bis(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol (CID 23158096) is 4-[1,1-bis(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[1,1-bis(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol?
The canonical SMILES for 4-[1,1-bis(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol is CCCC(C1CCC(O)CC1)(C1CCC2OC2C1)C1CCC2OC2C1.
What is the InChIKey of 4-[1,1-bis(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol?
The InChIKey is AJPPIGBXHIZOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-2-11-22(14-3-7-17(23)8-4-14,15-5-9-18-20(12-15)24-18)16-6-10-19-21(13-16)25-19/h14-21,23H,2-13H2,1H3.
What are the key properties of 4-[1,1-bis(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol?
4-[1,1-bis(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol has a molecular weight of 348.53 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-bis(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol is sourced from PubChem (CID 23158096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).