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

C14H20O — CID 62796395

IUPAC1-(1-adamantyl)but-3-yn-1-ol
SMILESC#CCC(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20O/c1-2-3-13(15)14-7-10-4-11(8-14)6-12(5-10)9-14/h1,10-13,15H,3-9H2
InChIKeyHXCCWYVMKXMLOI-UHFFFAOYSA-N
MW204.31 g/mol
LogP2.59
Rot. Bonds2

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

1-(1-adamantyl)but-3-yn-1-ol (PubChem CID 62796395) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 1-(1-adamantyl)but-3-yn-1-ol.

Molecular Properties

Compound Name1-(1-adamantyl)but-3-yn-1-ol
PubChem CID62796395
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name1-(1-adamantyl)but-3-yn-1-ol
SMILESC#CCC(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20O/c1-2-3-13(15)14-7-10-4-11(8-14)6-12(5-10)9-14/h1,10-13,15H,3-9H2
InChIKeyHXCCWYVMKXMLOI-UHFFFAOYSA-N
XLogP2.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 52.59
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)but-3-yn-1-ol?
The IUPAC name of 1-(1-adamantyl)but-3-yn-1-ol (CID 62796395) is 1-(1-adamantyl)but-3-yn-1-ol.
What is the SMILES notation for 1-(1-adamantyl)but-3-yn-1-ol?
The canonical SMILES for 1-(1-adamantyl)but-3-yn-1-ol is C#CCC(O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)but-3-yn-1-ol?
The InChIKey is HXCCWYVMKXMLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-2-3-13(15)14-7-10-4-11(8-14)6-12(5-10)9-14/h1,10-13,15H,3-9H2.
What are the key properties of 1-(1-adamantyl)but-3-yn-1-ol?
1-(1-adamantyl)but-3-yn-1-ol has a molecular weight of 204.31 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)but-3-yn-1-ol is sourced from PubChem (CID 62796395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).