1-[2-(cyclohexen-1-yl)ethynyl]adamantane

C18H24 — CID 102212342

IUPAC1-[2-(cyclohexen-1-yl)ethynyl]adamantane
SMILESC(#CC12CC3CC(CC(C3)C1)C2)C1=CCCCC1
InChIInChI=1S/C18H24/c1-2-4-14(5-3-1)6-7-18-11-15-8-16(12-18)10-17(9-15)13-18/h4,15-17H,1-3,5,8-13H2
InChIKeyXICRJJFHVMBQBY-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.71
Rot. Bonds

About 1-[2-(cyclohexen-1-yl)ethynyl]adamantane

1-[2-(cyclohexen-1-yl)ethynyl]adamantane (PubChem CID 102212342) has the molecular formula C18H24 and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethynyl]adamantane.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethynyl]adamantane
PubChem CID102212342
Molecular FormulaC18H24
Molecular Weight240.39 g/mol
Exact Mass240.19
IUPAC Name1-[2-(cyclohexen-1-yl)ethynyl]adamantane
SMILESC(#CC12CC3CC(CC(C3)C1)C2)C1=CCCCC1
InChIInChI=1S/C18H24/c1-2-4-14(5-3-1)6-7-18-11-15-8-16(12-18)10-17(9-15)13-18/h4,15-17H,1-3,5,8-13H2
InChIKeyXICRJJFHVMBQBY-UHFFFAOYSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(Adamantyl)cyclohexene
CID 584505
1-(1-Adamantyl)-2-methyl-propene
CID 13086466
2-Neopentylideneadamantane
CID 14660457
1-Propyl-3-(propen-1-yl)adamantane
CID 5374424
1,3-Di(propen-1-yl)adamantane
CID 5376136
1-[(E)-2-methylbut-1-enyl]adamantane
CID 11138216
(But-2-en-2-yl)adamantane
CID 13086468
1-[(Z)-2-methylbut-1-enyl]adamantane
CID 14954715
2-(1-Adamantylmethylidene)adamantane
CID 134979749
1-[(E)-prop-1-enyl]-3-propyladamantane
CID 600162
1,3-bis[(E)-prop-1-enyl]adamantane
CID 612155
3-(1-Adamantyl)pentene-2
CID 91748050

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethynyl]adamantane?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethynyl]adamantane (CID 102212342) is 1-[2-(cyclohexen-1-yl)ethynyl]adamantane.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethynyl]adamantane?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethynyl]adamantane is C(#CC12CC3CC(CC(C3)C1)C2)C1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethynyl]adamantane?
The InChIKey is XICRJJFHVMBQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24/c1-2-4-14(5-3-1)6-7-18-11-15-8-16(12-18)10-17(9-15)13-18/h4,15-17H,1-3,5,8-13H2.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethynyl]adamantane?
1-[2-(cyclohexen-1-yl)ethynyl]adamantane has a molecular weight of 240.39 g/mol, XLogP of 4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethynyl]adamantane is sourced from PubChem (CID 102212342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).