3-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-yn-1-ol

C9H12O2 — CID 86174062

IUPAC3-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-yn-1-ol
SMILESOCC#CC12CCCCC1O2
InChIInChI=1S/C9H12O2/c10-7-3-6-9-5-2-1-4-8(9)11-9/h8,10H,1-2,4-5,7H2
InChIKeyFYEIKLPJCTWNOZ-UHFFFAOYSA-N
MW152.19 g/mol
LogP0.69
Rot. Bonds

About 3-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-yn-1-ol

3-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-yn-1-ol (PubChem CID 86174062) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-yn-1-ol
PubChem CID86174062
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-yn-1-ol
SMILESOCC#CC12CCCCC1O2
InChIInChI=1S/C9H12O2/c10-7-3-6-9-5-2-1-4-8(9)11-9/h8,10H,1-2,4-5,7H2
InChIKeyFYEIKLPJCTWNOZ-UHFFFAOYSA-N
XLogP0.69
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-dimethyl-[2-[(1R,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]silane
CID 102078566
tributyl-[2-[(1S,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]stannane
CID 124919059
1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane
CID 24806214
9-oxabicyclo[6.1.0]nonan-1-ylmethanol
CID 130147678
7-oxabicyclo[4.1.0]heptan-1-ol
CID 12599618
1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane
CID 4694469
2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]acetonitrile
CID 129383574
1-ethyl-9-oxabicyclo[6.1.0]nonane
CID 19373802
1-fluoro-13-oxabicyclo[10.1.0]tridecane
CID 11052651
4-tert-butyl-1-(3-hydroxyprop-1-ynyl)cyclohexan-1-ol
CID 23265786
1-(2-cyclopentyl-1-hydroxyethyl)cyclopentan-1-ol
CID 103448255
trihydroxy-[2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl]silane
CID 141140187

Frequently Asked Questions

What is the IUPAC name of 3-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-yn-1-ol?
The IUPAC name of 3-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-yn-1-ol (CID 86174062) is 3-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-yn-1-ol?
The canonical SMILES for 3-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-yn-1-ol is OCC#CC12CCCCC1O2.
What is the InChIKey of 3-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-yn-1-ol?
The InChIKey is FYEIKLPJCTWNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c10-7-3-6-9-5-2-1-4-8(9)11-9/h8,10H,1-2,4-5,7H2.
What are the key properties of 3-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-yn-1-ol?
3-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-yn-1-ol has a molecular weight of 152.19 g/mol, XLogP of 0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-yn-1-ol is sourced from PubChem (CID 86174062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).