3-cyclohexylcyclododecyne

C18H30 — CID 21224638

IUPAC3-cyclohexylcyclododecyne
SMILESC1#CC(C2CCCCC2)CCCCCCCCC1
InChIInChI=1S/C18H30/c1-2-4-6-9-13-17(14-10-7-5-3-1)18-15-11-8-12-16-18/h17-18H,1-9,11-13,15-16H2
InChIKeyOPEXLFHWTFATPA-UHFFFAOYSA-N
MW246.44 g/mol
LogP5.71
Rot. Bonds1

About 3-cyclohexylcyclododecyne

3-cyclohexylcyclododecyne (PubChem CID 21224638) has the molecular formula C18H30 and a molecular weight of 246.44 g/mol. Its IUPAC name is 3-cyclohexylcyclododecyne.

Molecular Properties

Compound Name3-cyclohexylcyclododecyne
PubChem CID21224638
Molecular FormulaC18H30
Molecular Weight246.44 g/mol
Exact Mass246.23
IUPAC Name3-cyclohexylcyclododecyne
SMILESC1#CC(C2CCCCC2)CCCCCCCCC1
InChIInChI=1S/C18H30/c1-2-4-6-9-13-17(14-10-7-5-3-1)18-15-11-8-12-16-18/h17-18H,1-9,11-13,15-16H2
InChIKeyOPEXLFHWTFATPA-UHFFFAOYSA-N
XLogP5.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.44
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylcyclododecyne?
The IUPAC name of 3-cyclohexylcyclododecyne (CID 21224638) is 3-cyclohexylcyclododecyne.
What is the SMILES notation for 3-cyclohexylcyclododecyne?
The canonical SMILES for 3-cyclohexylcyclododecyne is C1#CC(C2CCCCC2)CCCCCCCCC1.
What is the InChIKey of 3-cyclohexylcyclododecyne?
The InChIKey is OPEXLFHWTFATPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30/c1-2-4-6-9-13-17(14-10-7-5-3-1)18-15-11-8-12-16-18/h17-18H,1-9,11-13,15-16H2.
What are the key properties of 3-cyclohexylcyclododecyne?
3-cyclohexylcyclododecyne has a molecular weight of 246.44 g/mol, XLogP of 5.71, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylcyclododecyne is sourced from PubChem (CID 21224638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).