2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylethynol

C14H18O3 — CID 70935492

IUPAC2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylethynol
SMILESOC#CC12CC3CC(C1)C1(OCCO1)C(C3)C2
InChIInChI=1S/C14H18O3/c15-2-1-13-7-10-5-11(8-13)14(12(6-10)9-13)16-3-4-17-14/h10-12,15H,3-9H2
InChIKeyOMYZRQLEZAWQAE-UHFFFAOYSA-N
MW234.29 g/mol
LogP1.89
Rot. Bonds

About 2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylethynol

2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylethynol (PubChem CID 70935492) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylethynol.

Molecular Properties

Compound Name2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylethynol
PubChem CID70935492
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylethynol
SMILESOC#CC12CC3CC(C1)C1(OCCO1)C(C3)C2
InChIInChI=1S/C14H18O3/c15-2-1-13-7-10-5-11(8-13)14(12(6-10)9-13)16-3-4-17-14/h10-12,15H,3-9H2
InChIKeyOMYZRQLEZAWQAE-UHFFFAOYSA-N
XLogP1.89
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylethynol?
The IUPAC name of 2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylethynol (CID 70935492) is 2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylethynol.
What is the SMILES notation for 2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylethynol?
The canonical SMILES for 2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylethynol is OC#CC12CC3CC(C1)C1(OCCO1)C(C3)C2.
What is the InChIKey of 2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylethynol?
The InChIKey is OMYZRQLEZAWQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c15-2-1-13-7-10-5-11(8-13)14(12(6-10)9-13)16-3-4-17-14/h10-12,15H,3-9H2.
What are the key properties of 2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylethynol?
2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylethynol has a molecular weight of 234.29 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylethynol is sourced from PubChem (CID 70935492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).