3-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]prop-2-yn-1-ol

C17H20O3 — CID 79910942

IUPAC3-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cccc(OC2CCOC3(CCC3)C2)c1
InChIInChI=1S/C17H20O3/c18-10-2-5-14-4-1-6-15(12-14)20-16-7-11-19-17(13-16)8-3-9-17/h1,4,6,12,16,18H,3,7-11,13H2
InChIKeyCKAWTHRKPCVWNA-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.51
Rot. Bonds2

About 3-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]prop-2-yn-1-ol

3-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]prop-2-yn-1-ol (PubChem CID 79910942) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]prop-2-yn-1-ol
PubChem CID79910942
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name3-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cccc(OC2CCOC3(CCC3)C2)c1
InChIInChI=1S/C17H20O3/c18-10-2-5-14-4-1-6-15(12-14)20-16-7-11-19-17(13-16)8-3-9-17/h1,4,6,12,16,18H,3,7-11,13H2
InChIKeyCKAWTHRKPCVWNA-UHFFFAOYSA-N
XLogP2.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-fluoro-5-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]prop-2-yn-1-ol
CID 81313648
8-(3-bromophenoxy)-5-oxaspiro[3.5]nonane
CID 79906398
3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile
CID 79905653
3-[5-fluoro-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]prop-2-yn-1-ol
CID 79907882
3-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904555
3-[3-fluoro-5-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]prop-2-yn-1-amine
CID 81314759
potassium trifluoro-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]boranuide
CID 79900555
[3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol
CID 79894680
1-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]propan-2-amine
CID 79911465
3-[5-(6-oxaspiro[4.5]decan-9-yloxy)-3-pyridinyl]prop-2-yn-1-amine
CID 79908184
N-methyl-1-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]ethanamine
CID 79905000
2-methyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline
CID 79905115

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]prop-2-yn-1-ol (CID 79910942) is 3-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]prop-2-yn-1-ol is OCC#Cc1cccc(OC2CCOC3(CCC3)C2)c1.
What is the InChIKey of 3-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]prop-2-yn-1-ol?
The InChIKey is CKAWTHRKPCVWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c18-10-2-5-14-4-1-6-15(12-14)20-16-7-11-19-17(13-16)8-3-9-17/h1,4,6,12,16,18H,3,7-11,13H2.
What are the key properties of 3-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]prop-2-yn-1-ol?
3-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]prop-2-yn-1-ol has a molecular weight of 272.34 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 79910942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).