1-(1-adamantyl)pent-3-yn-1-ol

C15H22O — CID 62796233

IUPAC1-(1-adamantyl)pent-3-yn-1-ol
SMILESCC#CCC(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22O/c1-2-3-4-14(16)15-8-11-5-12(9-15)7-13(6-11)10-15/h11-14,16H,4-10H2,1H3
InChIKeyIJYOXHUIDMGEQB-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.98
Rot. Bonds2

About 1-(1-adamantyl)pent-3-yn-1-ol

1-(1-adamantyl)pent-3-yn-1-ol (PubChem CID 62796233) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-(1-adamantyl)pent-3-yn-1-ol.

Molecular Properties

Compound Name1-(1-adamantyl)pent-3-yn-1-ol
PubChem CID62796233
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name1-(1-adamantyl)pent-3-yn-1-ol
SMILESCC#CCC(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22O/c1-2-3-4-14(16)15-8-11-5-12(9-15)7-13(6-11)10-15/h11-14,16H,4-10H2,1H3
InChIKeyIJYOXHUIDMGEQB-UHFFFAOYSA-N
XLogP2.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(1-adamantyl)pent-3-yn-1-ol?
The IUPAC name of 1-(1-adamantyl)pent-3-yn-1-ol (CID 62796233) is 1-(1-adamantyl)pent-3-yn-1-ol.
What is the SMILES notation for 1-(1-adamantyl)pent-3-yn-1-ol?
The canonical SMILES for 1-(1-adamantyl)pent-3-yn-1-ol is CC#CCC(O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)pent-3-yn-1-ol?
The InChIKey is IJYOXHUIDMGEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-2-3-4-14(16)15-8-11-5-12(9-15)7-13(6-11)10-15/h11-14,16H,4-10H2,1H3.
What are the key properties of 1-(1-adamantyl)pent-3-yn-1-ol?
1-(1-adamantyl)pent-3-yn-1-ol has a molecular weight of 218.34 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)pent-3-yn-1-ol is sourced from PubChem (CID 62796233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).