but-3-ynyl hydrogen carbonate

C5H6O3 — CID 18402758

IUPACbut-3-ynyl hydrogen carbonate
SMILESC#CCCOC(=O)O
InChIInChI=1S/C5H6O3/c1-2-3-4-8-5(6)7/h1H,3-4H2,(H,6,7)
InChIKeyIFUUVPOYSYEBEL-UHFFFAOYSA-N
MW114.10 g/mol
LogP0.70
Rot. Bonds2

About but-3-ynyl hydrogen carbonate

but-3-ynyl hydrogen carbonate (PubChem CID 18402758) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is but-3-ynyl hydrogen carbonate.

Molecular Properties

Compound Namebut-3-ynyl hydrogen carbonate
PubChem CID18402758
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Namebut-3-ynyl hydrogen carbonate
SMILESC#CCCOC(=O)O
InChIInChI=1S/C5H6O3/c1-2-3-4-8-5(6)7/h1H,3-4H2,(H,6,7)
InChIKeyIFUUVPOYSYEBEL-UHFFFAOYSA-N
XLogP0.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-ynyl hydrogen carbonate?
The IUPAC name of but-3-ynyl hydrogen carbonate (CID 18402758) is but-3-ynyl hydrogen carbonate.
What is the SMILES notation for but-3-ynyl hydrogen carbonate?
The canonical SMILES for but-3-ynyl hydrogen carbonate is C#CCCOC(=O)O.
What is the InChIKey of but-3-ynyl hydrogen carbonate?
The InChIKey is IFUUVPOYSYEBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c1-2-3-4-8-5(6)7/h1H,3-4H2,(H,6,7).
What are the key properties of but-3-ynyl hydrogen carbonate?
but-3-ynyl hydrogen carbonate has a molecular weight of 114.10 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl hydrogen carbonate is sourced from PubChem (CID 18402758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).