3-(5-cyclohexylpentyl)-7-oxabicyclo[4.1.0]heptane

C17H30O — CID 23158022

IUPAC3-(5-cyclohexylpentyl)-7-oxabicyclo[4.1.0]heptane
SMILESC1CCC(CCCCCC2CCC3OC3C2)CC1
InChIInChI=1S/C17H30O/c1-3-7-14(8-4-1)9-5-2-6-10-15-11-12-16-17(13-15)18-16/h14-17H,1-13H2
InChIKeySGQCQIFDSRPKQU-UHFFFAOYSA-N
MW250.43 g/mol
LogP5.08
Rot. Bonds6

About 3-(5-cyclohexylpentyl)-7-oxabicyclo[4.1.0]heptane

3-(5-cyclohexylpentyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 23158022) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is 3-(5-cyclohexylpentyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-(5-cyclohexylpentyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID23158022
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name3-(5-cyclohexylpentyl)-7-oxabicyclo[4.1.0]heptane
SMILESC1CCC(CCCCCC2CCC3OC3C2)CC1
InChIInChI=1S/C17H30O/c1-3-7-14(8-4-1)9-5-2-6-10-15-11-12-16-17(13-15)18-16/h14-17H,1-13H2
InChIKeySGQCQIFDSRPKQU-UHFFFAOYSA-N
XLogP5.08
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(5-cyclohexylpentyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-(5-cyclohexylpentyl)-7-oxabicyclo[4.1.0]heptane (CID 23158022) is 3-(5-cyclohexylpentyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-(5-cyclohexylpentyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-(5-cyclohexylpentyl)-7-oxabicyclo[4.1.0]heptane is C1CCC(CCCCCC2CCC3OC3C2)CC1.
What is the InChIKey of 3-(5-cyclohexylpentyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is SGQCQIFDSRPKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O/c1-3-7-14(8-4-1)9-5-2-6-10-15-11-12-16-17(13-15)18-16/h14-17H,1-13H2.
What are the key properties of 3-(5-cyclohexylpentyl)-7-oxabicyclo[4.1.0]heptane?
3-(5-cyclohexylpentyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 250.43 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclohexylpentyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 23158022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).