2-ethynyl-6-(hydroxymethyl)oxane-3,4-diol

C8H12O4 — CID 144652826

IUPAC2-ethynyl-6-(hydroxymethyl)oxane-3,4-diol
SMILESC#CC1OC(CO)CC(O)C1O
InChIInChI=1S/C8H12O4/c1-2-7-8(11)6(10)3-5(4-9)12-7/h1,5-11H,3-4H2
InChIKeyDREUTBUTKUSGQW-UHFFFAOYSA-N
MW172.18 g/mol
LogP-1.51
Rot. Bonds1

About 2-ethynyl-6-(hydroxymethyl)oxane-3,4-diol

2-ethynyl-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 144652826) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-ethynyl-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name2-ethynyl-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID144652826
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-ethynyl-6-(hydroxymethyl)oxane-3,4-diol
SMILESC#CC1OC(CO)CC(O)C1O
InChIInChI=1S/C8H12O4/c1-2-7-8(11)6(10)3-5(4-9)12-7/h1,5-11H,3-4H2
InChIKeyDREUTBUTKUSGQW-UHFFFAOYSA-N
XLogP-1.51
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethynyl-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 2-ethynyl-6-(hydroxymethyl)oxane-3,4-diol (CID 144652826) is 2-ethynyl-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 2-ethynyl-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 2-ethynyl-6-(hydroxymethyl)oxane-3,4-diol is C#CC1OC(CO)CC(O)C1O.
What is the InChIKey of 2-ethynyl-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is DREUTBUTKUSGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-7-8(11)6(10)3-5(4-9)12-7/h1,5-11H,3-4H2.
What are the key properties of 2-ethynyl-6-(hydroxymethyl)oxane-3,4-diol?
2-ethynyl-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 172.18 g/mol, XLogP of -1.51, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 144652826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).