3-cyclohexylcyclohexyne

C12H18 — CID 21224652

IUPAC3-cyclohexylcyclohexyne
SMILESC1#CC(C2CCCCC2)CCC1
InChIInChI=1S/C12H18/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-5,7-9H2
InChIKeyPDGRLIZTJNCFIP-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.37
Rot. Bonds1

About 3-cyclohexylcyclohexyne

3-cyclohexylcyclohexyne (PubChem CID 21224652) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 3-cyclohexylcyclohexyne.

Molecular Properties

Compound Name3-cyclohexylcyclohexyne
PubChem CID21224652
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name3-cyclohexylcyclohexyne
SMILESC1#CC(C2CCCCC2)CCC1
InChIInChI=1S/C12H18/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-5,7-9H2
InChIKeyPDGRLIZTJNCFIP-UHFFFAOYSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.37
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-cyclohexylcyclohexyne?
The IUPAC name of 3-cyclohexylcyclohexyne (CID 21224652) is 3-cyclohexylcyclohexyne.
What is the SMILES notation for 3-cyclohexylcyclohexyne?
The canonical SMILES for 3-cyclohexylcyclohexyne is C1#CC(C2CCCCC2)CCC1.
What is the InChIKey of 3-cyclohexylcyclohexyne?
The InChIKey is PDGRLIZTJNCFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-5,7-9H2.
What are the key properties of 3-cyclohexylcyclohexyne?
3-cyclohexylcyclohexyne has a molecular weight of 162.28 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylcyclohexyne is sourced from PubChem (CID 21224652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).