4-oxopent-2-ynyl 2-oxopropanoate

C8H8O4 — CID 170672415

IUPAC4-oxopent-2-ynyl 2-oxopropanoate
SMILESCC(=O)C#CCOC(=O)C(C)=O
InChIInChI=1S/C8H8O4/c1-6(9)4-3-5-12-8(11)7(2)10/h5H2,1-2H3
InChIKeySCFJMDASRQXRKS-UHFFFAOYSA-N
MW168.15 g/mol
LogP-0.29
Rot. Bonds2

About 4-oxopent-2-ynyl 2-oxopropanoate

4-oxopent-2-ynyl 2-oxopropanoate (PubChem CID 170672415) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 4-oxopent-2-ynyl 2-oxopropanoate.

Molecular Properties

Compound Name4-oxopent-2-ynyl 2-oxopropanoate
PubChem CID170672415
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name4-oxopent-2-ynyl 2-oxopropanoate
SMILESCC(=O)C#CCOC(=O)C(C)=O
InChIInChI=1S/C8H8O4/c1-6(9)4-3-5-12-8(11)7(2)10/h5H2,1-2H3
InChIKeySCFJMDASRQXRKS-UHFFFAOYSA-N
XLogP-0.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxopent-2-ynyl 2-oxopropanoate?
The IUPAC name of 4-oxopent-2-ynyl 2-oxopropanoate (CID 170672415) is 4-oxopent-2-ynyl 2-oxopropanoate.
What is the SMILES notation for 4-oxopent-2-ynyl 2-oxopropanoate?
The canonical SMILES for 4-oxopent-2-ynyl 2-oxopropanoate is CC(=O)C#CCOC(=O)C(C)=O.
What is the InChIKey of 4-oxopent-2-ynyl 2-oxopropanoate?
The InChIKey is SCFJMDASRQXRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-6(9)4-3-5-12-8(11)7(2)10/h5H2,1-2H3.
What are the key properties of 4-oxopent-2-ynyl 2-oxopropanoate?
4-oxopent-2-ynyl 2-oxopropanoate has a molecular weight of 168.15 g/mol, XLogP of -0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopent-2-ynyl 2-oxopropanoate is sourced from PubChem (CID 170672415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).