bis(but-3-ynyl) oxalate

C10H10O4 — CID 87336158

IUPACbis(but-3-ynyl) oxalate
SMILESC#CCCOC(=O)C(=O)OCCC#C
InChIInChI=1S/C10H10O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h1-2H,5-8H2
InChIKeyPKNLHMXPXBTCFH-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.12
Rot. Bonds4

About bis(but-3-ynyl) oxalate

bis(but-3-ynyl) oxalate (PubChem CID 87336158) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is bis(but-3-ynyl) oxalate.

Molecular Properties

Compound Namebis(but-3-ynyl) oxalate
PubChem CID87336158
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Namebis(but-3-ynyl) oxalate
SMILESC#CCCOC(=O)C(=O)OCCC#C
InChIInChI=1S/C10H10O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h1-2H,5-8H2
InChIKeyPKNLHMXPXBTCFH-UHFFFAOYSA-N
XLogP0.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(but-3-ynyl) oxalate?
The IUPAC name of bis(but-3-ynyl) oxalate (CID 87336158) is bis(but-3-ynyl) oxalate.
What is the SMILES notation for bis(but-3-ynyl) oxalate?
The canonical SMILES for bis(but-3-ynyl) oxalate is C#CCCOC(=O)C(=O)OCCC#C.
What is the InChIKey of bis(but-3-ynyl) oxalate?
The InChIKey is PKNLHMXPXBTCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h1-2H,5-8H2.
What are the key properties of bis(but-3-ynyl) oxalate?
bis(but-3-ynyl) oxalate has a molecular weight of 194.19 g/mol, XLogP of 0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-3-ynyl) oxalate is sourced from PubChem (CID 87336158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).