4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol

C9H12O3 — CID 87552983

IUPAC4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
SMILESC#CC1(CO)OCC(C=C)C1O
InChIInChI=1S/C9H12O3/c1-3-7-5-12-9(4-2,6-10)8(7)11/h2-3,7-8,10-11H,1,5-6H2
InChIKeyNVJUMTBZCQQPDB-UHFFFAOYSA-N
MW168.19 g/mol
LogP-0.46
Rot. Bonds2

About 4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol

4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 87552983) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
PubChem CID87552983
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
SMILESC#CC1(CO)OCC(C=C)C1O
InChIInChI=1S/C9H12O3/c1-3-7-5-12-9(4-2,6-10)8(7)11/h2-3,7-8,10-11H,1,5-6H2
InChIKeyNVJUMTBZCQQPDB-UHFFFAOYSA-N
XLogP-0.46
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of 4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol (CID 87552983) is 4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for 4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for 4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol is C#CC1(CO)OCC(C=C)C1O.
What is the InChIKey of 4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is NVJUMTBZCQQPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-7-5-12-9(4-2,6-10)8(7)11/h2-3,7-8,10-11H,1,5-6H2.
What are the key properties of 4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 168.19 g/mol, XLogP of -0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 87552983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).