CID 159579687

C5H8KO2 — CID 159579687

IUPAC—
SMILESCCC(=O)C(C)=O.[K]
InChIInChI=1S/C5H8O2.K/c1-3-5(7)4(2)6;/h3H2,1-2H3;
InChIKeyMIVWORLDBCICSB-UHFFFAOYSA-N
MW139.22 g/mol
LogP0.17
Rot. Bonds2

About CID 159579687

CID 159579687 (PubChem CID 159579687) has the molecular formula C5H8KO2 and a molecular weight of 139.22 g/mol.

Molecular Properties

Compound NameCID 159579687
PubChem CID159579687
Molecular FormulaC5H8KO2
Molecular Weight139.22 g/mol
Exact Mass139.02
IUPAC Name—
SMILESCCC(=O)C(C)=O.[K]
InChIInChI=1S/C5H8O2.K/c1-3-5(7)4(2)6;/h3H2,1-2H3;
InChIKeyMIVWORLDBCICSB-UHFFFAOYSA-N
XLogP0.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159579687?
The IUPAC name of CID 159579687 (CID 159579687) is not available.
What is the SMILES notation for CID 159579687?
The canonical SMILES for CID 159579687 is CCC(=O)C(C)=O.[K].
What is the InChIKey of CID 159579687?
The InChIKey is MIVWORLDBCICSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.K/c1-3-5(7)4(2)6;/h3H2,1-2H3;.
What are the key properties of CID 159579687?
CID 159579687 has a molecular weight of 139.22 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159579687 is sourced from PubChem (CID 159579687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).