3-(6-cyclohexylhexyl)-7-oxabicyclo[4.1.0]heptane

C18H32O — CID 23158041

IUPAC3-(6-cyclohexylhexyl)-7-oxabicyclo[4.1.0]heptane
SMILESC(CCCC1CCC2OC2C1)CCC1CCCCC1
InChIInChI=1S/C18H32O/c1(4-8-15-9-6-3-7-10-15)2-5-11-16-12-13-17-18(14-16)19-17/h15-18H,1-14H2
InChIKeyNLNVYABXMCBOCS-UHFFFAOYSA-N
MW264.45 g/mol
LogP5.47
Rot. Bonds7

About 3-(6-cyclohexylhexyl)-7-oxabicyclo[4.1.0]heptane

3-(6-cyclohexylhexyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 23158041) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is 3-(6-cyclohexylhexyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-(6-cyclohexylhexyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID23158041
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Name3-(6-cyclohexylhexyl)-7-oxabicyclo[4.1.0]heptane
SMILESC(CCCC1CCC2OC2C1)CCC1CCCCC1
InChIInChI=1S/C18H32O/c1(4-8-15-9-6-3-7-10-15)2-5-11-16-12-13-17-18(14-16)19-17/h15-18H,1-14H2
InChIKeyNLNVYABXMCBOCS-UHFFFAOYSA-N
XLogP5.47
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.45
LogP ≤ 55.47
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-(6-cyclohexylhexyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-(6-cyclohexylhexyl)-7-oxabicyclo[4.1.0]heptane (CID 23158041) is 3-(6-cyclohexylhexyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-(6-cyclohexylhexyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-(6-cyclohexylhexyl)-7-oxabicyclo[4.1.0]heptane is C(CCCC1CCC2OC2C1)CCC1CCCCC1.
What is the InChIKey of 3-(6-cyclohexylhexyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is NLNVYABXMCBOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O/c1(4-8-15-9-6-3-7-10-15)2-5-11-16-12-13-17-18(14-16)19-17/h15-18H,1-14H2.
What are the key properties of 3-(6-cyclohexylhexyl)-7-oxabicyclo[4.1.0]heptane?
3-(6-cyclohexylhexyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 264.45 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-cyclohexylhexyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 23158041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).