1-(2-methylbut-3-ynyl)adamantane

C15H22 — CID 12770396

IUPAC1-(2-methylbut-3-ynyl)adamantane
SMILESC#CC(C)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22/c1-3-11(2)7-15-8-12-4-13(9-15)6-14(5-12)10-15/h1,11-14H,4-10H2,2H3
InChIKeyAMSZFMVVRZEGFI-UHFFFAOYSA-N
MW202.34 g/mol
LogP3.86
Rot. Bonds2

About 1-(2-methylbut-3-ynyl)adamantane

1-(2-methylbut-3-ynyl)adamantane (PubChem CID 12770396) has the molecular formula C15H22 and a molecular weight of 202.34 g/mol. Its IUPAC name is 1-(2-methylbut-3-ynyl)adamantane.

Molecular Properties

Compound Name1-(2-methylbut-3-ynyl)adamantane
PubChem CID12770396
Molecular FormulaC15H22
Molecular Weight202.34 g/mol
Exact Mass202.17
IUPAC Name1-(2-methylbut-3-ynyl)adamantane
SMILESC#CC(C)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22/c1-3-11(2)7-15-8-12-4-13(9-15)6-14(5-12)10-15/h1,11-14H,4-10H2,2H3
InChIKeyAMSZFMVVRZEGFI-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 53.86
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 1-(2-methylbut-3-ynyl)adamantane?
The IUPAC name of 1-(2-methylbut-3-ynyl)adamantane (CID 12770396) is 1-(2-methylbut-3-ynyl)adamantane.
What is the SMILES notation for 1-(2-methylbut-3-ynyl)adamantane?
The canonical SMILES for 1-(2-methylbut-3-ynyl)adamantane is C#CC(C)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(2-methylbut-3-ynyl)adamantane?
The InChIKey is AMSZFMVVRZEGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22/c1-3-11(2)7-15-8-12-4-13(9-15)6-14(5-12)10-15/h1,11-14H,4-10H2,2H3.
What are the key properties of 1-(2-methylbut-3-ynyl)adamantane?
1-(2-methylbut-3-ynyl)adamantane has a molecular weight of 202.34 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbut-3-ynyl)adamantane is sourced from PubChem (CID 12770396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).