1-dodec-1-ynyladamantane

C22H36 — CID 91355112

IUPAC1-dodec-1-ynyladamantane
SMILESCCCCCCCCCCC#CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H36/c1-2-3-4-5-6-7-8-9-10-11-12-22-16-19-13-20(17-22)15-21(14-19)18-22/h19-21H,2-10,13-18H2,1H3
InChIKeyWHDUKEGUIPAXEJ-UHFFFAOYSA-N
MW300.53 g/mol
LogP6.74
Rot. Bonds8

About 1-dodec-1-ynyladamantane

1-dodec-1-ynyladamantane (PubChem CID 91355112) has the molecular formula C22H36 and a molecular weight of 300.53 g/mol. Its IUPAC name is 1-dodec-1-ynyladamantane.

Molecular Properties

Compound Name1-dodec-1-ynyladamantane
PubChem CID91355112
Molecular FormulaC22H36
Molecular Weight300.53 g/mol
Exact Mass300.28
IUPAC Name1-dodec-1-ynyladamantane
SMILESCCCCCCCCCCC#CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H36/c1-2-3-4-5-6-7-8-9-10-11-12-22-16-19-13-20(17-22)15-21(14-19)18-22/h19-21H,2-10,13-18H2,1H3
InChIKeyWHDUKEGUIPAXEJ-UHFFFAOYSA-N
XLogP6.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dodec-1-ynyladamantane?
The IUPAC name of 1-dodec-1-ynyladamantane (CID 91355112) is 1-dodec-1-ynyladamantane.
What is the SMILES notation for 1-dodec-1-ynyladamantane?
The canonical SMILES for 1-dodec-1-ynyladamantane is CCCCCCCCCCC#CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-dodec-1-ynyladamantane?
The InChIKey is WHDUKEGUIPAXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36/c1-2-3-4-5-6-7-8-9-10-11-12-22-16-19-13-20(17-22)15-21(14-19)18-22/h19-21H,2-10,13-18H2,1H3.
What are the key properties of 1-dodec-1-ynyladamantane?
1-dodec-1-ynyladamantane has a molecular weight of 300.53 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodec-1-ynyladamantane is sourced from PubChem (CID 91355112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).