but-2-ynoic acid;propane-1,2-diol

C7H12O4 — CID 159970219

IUPACbut-2-ynoic acid;propane-1,2-diol
SMILESCC#CC(=O)O.CC(O)CO
InChIInChI=1S/C4H4O2.C3H8O2/c1-2-3-4(5)6;1-3(5)2-4/h1H3,(H,5,6);3-5H,2H2,1H3
InChIKeyOELIAXBYORPFAV-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.55
Rot. Bonds1

About but-2-ynoic acid;propane-1,2-diol

but-2-ynoic acid;propane-1,2-diol (PubChem CID 159970219) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is but-2-ynoic acid;propane-1,2-diol.

Molecular Properties

Compound Namebut-2-ynoic acid;propane-1,2-diol
PubChem CID159970219
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namebut-2-ynoic acid;propane-1,2-diol
SMILESCC#CC(=O)O.CC(O)CO
InChIInChI=1S/C4H4O2.C3H8O2/c1-2-3-4(5)6;1-3(5)2-4/h1H3,(H,5,6);3-5H,2H2,1H3
InChIKeyOELIAXBYORPFAV-UHFFFAOYSA-N
XLogP-0.55
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 but-2-ynoic acid;propane-1,2-diol?
The IUPAC name of but-2-ynoic acid;propane-1,2-diol (CID 159970219) is but-2-ynoic acid;propane-1,2-diol.
What is the SMILES notation for but-2-ynoic acid;propane-1,2-diol?
The canonical SMILES for but-2-ynoic acid;propane-1,2-diol is CC#CC(=O)O.CC(O)CO.
What is the InChIKey of but-2-ynoic acid;propane-1,2-diol?
The InChIKey is OELIAXBYORPFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O2.C3H8O2/c1-2-3-4(5)6;1-3(5)2-4/h1H3,(H,5,6);3-5H,2H2,1H3.
What are the key properties of but-2-ynoic acid;propane-1,2-diol?
but-2-ynoic acid;propane-1,2-diol has a molecular weight of 160.17 g/mol, XLogP of -0.55, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynoic acid;propane-1,2-diol is sourced from PubChem (CID 159970219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).