but-2-yne-1,4-diol

C4H6O2 — CID 8066

IUPACbut-2-yne-1,4-diol
SMILESOCC#CCO
InChIInChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2
InChIKeyDLDJFQGPPSQZKI-UHFFFAOYSA-N
MW86.09 g/mol
LogP-1.03
Rot. Bonds

About but-2-yne-1,4-diol

but-2-yne-1,4-diol (PubChem CID 8066) has the molecular formula C4H6O2 and a molecular weight of 86.09 g/mol. Its IUPAC name is but-2-yne-1,4-diol.

Molecular Properties

Compound Namebut-2-yne-1,4-diol
PubChem CID8066
Molecular FormulaC4H6O2
Molecular Weight86.09 g/mol
Exact Mass86.04
IUPAC Namebut-2-yne-1,4-diol
SMILESOCC#CCO
InChIInChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2
InChIKeyDLDJFQGPPSQZKI-UHFFFAOYSA-N
XLogP-1.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.09
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-yne-1,4-diol?
The IUPAC name of but-2-yne-1,4-diol (CID 8066) is but-2-yne-1,4-diol.
What is the SMILES notation for but-2-yne-1,4-diol?
The canonical SMILES for but-2-yne-1,4-diol is OCC#CCO.
What is the InChIKey of but-2-yne-1,4-diol?
The InChIKey is DLDJFQGPPSQZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2.
What are the key properties of but-2-yne-1,4-diol?
but-2-yne-1,4-diol has a molecular weight of 86.09 g/mol, XLogP of -1.03, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne-1,4-diol is sourced from PubChem (CID 8066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).