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

C16H28O2 — CID 23158019

IUPAC4-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol
SMILESOC1CCC(CCCCC2CCC3OC3C2)CC1
InChIInChI=1S/C16H28O2/c17-14-8-5-12(6-9-14)3-1-2-4-13-7-10-15-16(11-13)18-15/h12-17H,1-11H2
InChIKeyLWCPALRZMNDTLN-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.67
Rot. Bonds5

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

4-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol (PubChem CID 23158019) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 4-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol
PubChem CID23158019
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name4-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol
SMILESOC1CCC(CCCCC2CCC3OC3C2)CC1
InChIInChI=1S/C16H28O2/c17-14-8-5-12(6-9-14)3-1-2-4-13-7-10-15-16(11-13)18-15/h12-17H,1-11H2
InChIKeyLWCPALRZMNDTLN-UHFFFAOYSA-N
XLogP3.67
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
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-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol?
The IUPAC name of 4-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol (CID 23158019) is 4-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol is OC1CCC(CCCCC2CCC3OC3C2)CC1.
What is the InChIKey of 4-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol?
The InChIKey is LWCPALRZMNDTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c17-14-8-5-12(6-9-14)3-1-2-4-13-7-10-15-16(11-13)18-15/h12-17H,1-11H2.
What are the key properties of 4-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol?
4-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol has a molecular weight of 252.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)butyl]cyclohexan-1-ol is sourced from PubChem (CID 23158019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).