3-cyclohexylcycloundecyne

C17H28 — CID 21224664

IUPAC3-cyclohexylcycloundecyne
SMILESC1#CC(C2CCCCC2)CCCCCCCC1
InChIInChI=1S/C17H28/c1-2-4-6-9-13-16(12-8-5-3-1)17-14-10-7-11-15-17/h16-17H,1-8,10-12,14-15H2
InChIKeyCBYGQOVCKYQUMM-UHFFFAOYSA-N
MW232.41 g/mol
LogP5.32
Rot. Bonds1

About 3-cyclohexylcycloundecyne

3-cyclohexylcycloundecyne (PubChem CID 21224664) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is 3-cyclohexylcycloundecyne.

Molecular Properties

Compound Name3-cyclohexylcycloundecyne
PubChem CID21224664
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Name3-cyclohexylcycloundecyne
SMILESC1#CC(C2CCCCC2)CCCCCCCC1
InChIInChI=1S/C17H28/c1-2-4-6-9-13-16(12-8-5-3-1)17-14-10-7-11-15-17/h16-17H,1-8,10-12,14-15H2
InChIKeyCBYGQOVCKYQUMM-UHFFFAOYSA-N
XLogP5.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.32
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-cyclohexylcycloundecyne?
The IUPAC name of 3-cyclohexylcycloundecyne (CID 21224664) is 3-cyclohexylcycloundecyne.
What is the SMILES notation for 3-cyclohexylcycloundecyne?
The canonical SMILES for 3-cyclohexylcycloundecyne is C1#CC(C2CCCCC2)CCCCCCCC1.
What is the InChIKey of 3-cyclohexylcycloundecyne?
The InChIKey is CBYGQOVCKYQUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28/c1-2-4-6-9-13-16(12-8-5-3-1)17-14-10-7-11-15-17/h16-17H,1-8,10-12,14-15H2.
What are the key properties of 3-cyclohexylcycloundecyne?
3-cyclohexylcycloundecyne has a molecular weight of 232.41 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylcycloundecyne is sourced from PubChem (CID 21224664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).