CID 159689459

C5H8NaO3 — CID 159689459

IUPAC—
SMILESCCOC(=O)C(C)=O.[Na]
InChIInChI=1S/C5H8O3.Na/c1-3-8-5(7)4(2)6;/h3H2,1-2H3;
InChIKeyMWFMBIOCJGNJTR-UHFFFAOYSA-N
MW139.11 g/mol
LogP-0.24
Rot. Bonds2

About CID 159689459

CID 159689459 (PubChem CID 159689459) has the molecular formula C5H8NaO3 and a molecular weight of 139.11 g/mol.

Molecular Properties

Compound NameCID 159689459
PubChem CID159689459
Molecular FormulaC5H8NaO3
Molecular Weight139.11 g/mol
Exact Mass139.04
IUPAC Name—
SMILESCCOC(=O)C(C)=O.[Na]
InChIInChI=1S/C5H8O3.Na/c1-3-8-5(7)4(2)6;/h3H2,1-2H3;
InChIKeyMWFMBIOCJGNJTR-UHFFFAOYSA-N
XLogP-0.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.11
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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diethyl oxalate;ethyl acetate
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cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)
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ethyl 2-methylprop-2-enoate;phosphane
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ethane;bis(ethyl 2-methylprop-2-enoate)
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Frequently Asked Questions

What is the IUPAC name of CID 159689459?
The IUPAC name of CID 159689459 (CID 159689459) is not available.
What is the SMILES notation for CID 159689459?
The canonical SMILES for CID 159689459 is CCOC(=O)C(C)=O.[Na].
What is the InChIKey of CID 159689459?
The InChIKey is MWFMBIOCJGNJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.Na/c1-3-8-5(7)4(2)6;/h3H2,1-2H3;.
What are the key properties of CID 159689459?
CID 159689459 has a molecular weight of 139.11 g/mol, XLogP of -0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159689459 is sourced from PubChem (CID 159689459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).