but-2-ynedioic acid;phenyl prop-2-ynoate

C13H8O6 — CID 174844571

IUPACbut-2-ynedioic acid;phenyl prop-2-ynoate
SMILESC#CC(=O)Oc1ccccc1.O=C(O)C#CC(=O)O
InChIInChI=1S/C9H6O2.C4H2O4/c1-2-9(10)11-8-6-4-3-5-7-8;5-3(6)1-2-4(7)8/h1,3-7H;(H,5,6)(H,7,8)
InChIKeyQKRZFOVXSQNHSW-UHFFFAOYSA-N
MW260.20 g/mol
LogP0.38
Rot. Bonds1

About but-2-ynedioic acid;phenyl prop-2-ynoate

but-2-ynedioic acid;phenyl prop-2-ynoate (PubChem CID 174844571) has the molecular formula C13H8O6 and a molecular weight of 260.20 g/mol. Its IUPAC name is but-2-ynedioic acid;phenyl prop-2-ynoate.

Molecular Properties

Compound Namebut-2-ynedioic acid;phenyl prop-2-ynoate
PubChem CID174844571
Molecular FormulaC13H8O6
Molecular Weight260.20 g/mol
Exact Mass260.03
IUPAC Namebut-2-ynedioic acid;phenyl prop-2-ynoate
SMILESC#CC(=O)Oc1ccccc1.O=C(O)C#CC(=O)O
InChIInChI=1S/C9H6O2.C4H2O4/c1-2-9(10)11-8-6-4-3-5-7-8;5-3(6)1-2-4(7)8/h1,3-7H;(H,5,6)(H,7,8)
InChIKeyQKRZFOVXSQNHSW-UHFFFAOYSA-N
XLogP0.38
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-ynedioic acid;phenyl prop-2-ynoate?
The IUPAC name of but-2-ynedioic acid;phenyl prop-2-ynoate (CID 174844571) is but-2-ynedioic acid;phenyl prop-2-ynoate.
What is the SMILES notation for but-2-ynedioic acid;phenyl prop-2-ynoate?
The canonical SMILES for but-2-ynedioic acid;phenyl prop-2-ynoate is C#CC(=O)Oc1ccccc1.O=C(O)C#CC(=O)O.
What is the InChIKey of but-2-ynedioic acid;phenyl prop-2-ynoate?
The InChIKey is QKRZFOVXSQNHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2.C4H2O4/c1-2-9(10)11-8-6-4-3-5-7-8;5-3(6)1-2-4(7)8/h1,3-7H;(H,5,6)(H,7,8).
What are the key properties of but-2-ynedioic acid;phenyl prop-2-ynoate?
but-2-ynedioic acid;phenyl prop-2-ynoate has a molecular weight of 260.20 g/mol, XLogP of 0.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynedioic acid;phenyl prop-2-ynoate is sourced from PubChem (CID 174844571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).