2-phenylethynylcyclooctane

C16H20 — CID 71426639

IUPAC2-phenylethynylcyclooctane
SMILESC(#CC1CCCCCCC1)c1ccccc1
InChIInChI=1S/C16H20/c1-2-5-9-15(10-6-3-1)13-14-16-11-7-4-8-12-16/h4,7-8,11-12,15H,1-3,5-6,9-10H2
InChIKeyYFXJNFWYRXZMND-UHFFFAOYSA-N
MW212.34 g/mol
LogP4.40
Rot. Bonds

About 2-phenylethynylcyclooctane

2-phenylethynylcyclooctane (PubChem CID 71426639) has the molecular formula C16H20 and a molecular weight of 212.34 g/mol. Its IUPAC name is 2-phenylethynylcyclooctane.

Molecular Properties

Compound Name2-phenylethynylcyclooctane
PubChem CID71426639
Molecular FormulaC16H20
Molecular Weight212.34 g/mol
Exact Mass212.16
IUPAC Name2-phenylethynylcyclooctane
SMILESC(#CC1CCCCCCC1)c1ccccc1
InChIInChI=1S/C16H20/c1-2-5-9-15(10-6-3-1)13-14-16-11-7-4-8-12-16/h4,7-8,11-12,15H,1-3,5-6,9-10H2
InChIKeyYFXJNFWYRXZMND-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 57421840
3-(2-phenylethynyl)piperidine
CID 71302817
3-(2-cyclohexylethynyl)benzoic acid
CID 140982933
2-(2-cyclohexylethynyl)phenol
CID 57038623
N-[2-(2-cyclohexylethynyl)phenyl]-3-phenylprop-2-ynamide
CID 11290358
2-[(1S)-cyclohex-3-en-1-yl]ethynylbenzene
CID 162402012
1-(2-cyclohexylethynyl)-2-methylbenzene
CID 154717619
4-(1-cyclohexyl-5-phenylpenta-1,4-diyn-3-yl)morpholine
CID 132547689
N-[4-(2-cyclohexylethynyl)phenyl]-3,4-bis[[4-(2-phenylethynyl)phenyl]carbamoylamino]benzamide
CID 59572146
2-cyclohex-2-en-1-ylethynylbenzene
CID 10397447
1-cyclohexyl-4-phenylbut-3-yne-1,2-diol
CID 134942948
1-cyclohexyl-2-(2-cyclohexylethynyl)pyrrole
CID 175159685

Frequently Asked Questions

What is the IUPAC name of 2-phenylethynylcyclooctane?
The IUPAC name of 2-phenylethynylcyclooctane (CID 71426639) is 2-phenylethynylcyclooctane.
What is the SMILES notation for 2-phenylethynylcyclooctane?
The canonical SMILES for 2-phenylethynylcyclooctane is C(#CC1CCCCCCC1)c1ccccc1.
What is the InChIKey of 2-phenylethynylcyclooctane?
The InChIKey is YFXJNFWYRXZMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20/c1-2-5-9-15(10-6-3-1)13-14-16-11-7-4-8-12-16/h4,7-8,11-12,15H,1-3,5-6,9-10H2.
What are the key properties of 2-phenylethynylcyclooctane?
2-phenylethynylcyclooctane has a molecular weight of 212.34 g/mol, XLogP of 4.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethynylcyclooctane is sourced from PubChem (CID 71426639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).