3-(4-hydroxybut-1-ynoxy)propane-1,2-diol

C7H12O4 — CID 71334474

IUPAC3-(4-hydroxybut-1-ynoxy)propane-1,2-diol
SMILESOCCC#COCC(O)CO
InChIInChI=1S/C7H12O4/c8-3-1-2-4-11-6-7(10)5-9/h7-10H,1,3,5-6H2
InChIKeyZODONDCFHBJIKJ-UHFFFAOYSA-N
MW160.17 g/mol
LogP-1.30
Rot. Bonds4

About 3-(4-hydroxybut-1-ynoxy)propane-1,2-diol

3-(4-hydroxybut-1-ynoxy)propane-1,2-diol (PubChem CID 71334474) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynoxy)propane-1,2-diol
PubChem CID71334474
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name3-(4-hydroxybut-1-ynoxy)propane-1,2-diol
SMILESOCCC#COCC(O)CO
InChIInChI=1S/C7H12O4/c8-3-1-2-4-11-6-7(10)5-9/h7-10H,1,3,5-6H2
InChIKeyZODONDCFHBJIKJ-UHFFFAOYSA-N
XLogP-1.30
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-1.30
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 3-(4-hydroxybut-1-ynoxy)propane-1,2-diol?
The IUPAC name of 3-(4-hydroxybut-1-ynoxy)propane-1,2-diol (CID 71334474) is 3-(4-hydroxybut-1-ynoxy)propane-1,2-diol.
What is the SMILES notation for 3-(4-hydroxybut-1-ynoxy)propane-1,2-diol?
The canonical SMILES for 3-(4-hydroxybut-1-ynoxy)propane-1,2-diol is OCCC#COCC(O)CO.
What is the InChIKey of 3-(4-hydroxybut-1-ynoxy)propane-1,2-diol?
The InChIKey is ZODONDCFHBJIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c8-3-1-2-4-11-6-7(10)5-9/h7-10H,1,3,5-6H2.
What are the key properties of 3-(4-hydroxybut-1-ynoxy)propane-1,2-diol?
3-(4-hydroxybut-1-ynoxy)propane-1,2-diol has a molecular weight of 160.17 g/mol, XLogP of -1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynoxy)propane-1,2-diol is sourced from PubChem (CID 71334474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).