4-iminopentan-2-one;pentane-2,4-dione

C10H17NO3 — CID 159492955

IUPAC4-iminopentan-2-one;pentane-2,4-dione
SMILESCC(=O)CC(C)=O.[H]/N=C(\C)CC(C)=O
InChIInChI=1S/C5H9NO.C5H8O2/c2*1-4(6)3-5(2)7/h6H,3H2,1-2H3;3H2,1-2H3/b6-4+;
InChIKeyLYKSGYQAQITHBJ-CVDVRWGVSA-N
MW199.25 g/mol
LogP1.56
Rot. Bonds4

About 4-iminopentan-2-one;pentane-2,4-dione

4-iminopentan-2-one;pentane-2,4-dione (PubChem CID 159492955) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-iminopentan-2-one;pentane-2,4-dione.

Molecular Properties

Compound Name4-iminopentan-2-one;pentane-2,4-dione
PubChem CID159492955
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name4-iminopentan-2-one;pentane-2,4-dione
SMILESCC(=O)CC(C)=O.[H]/N=C(\C)CC(C)=O
InChIInChI=1S/C5H9NO.C5H8O2/c2*1-4(6)3-5(2)7/h6H,3H2,1-2H3;3H2,1-2H3/b6-4+;
InChIKeyLYKSGYQAQITHBJ-CVDVRWGVSA-N
XLogP1.56
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-iminopentan-2-one;pentane-2,4-dione?
The IUPAC name of 4-iminopentan-2-one;pentane-2,4-dione (CID 159492955) is 4-iminopentan-2-one;pentane-2,4-dione.
What is the SMILES notation for 4-iminopentan-2-one;pentane-2,4-dione?
The canonical SMILES for 4-iminopentan-2-one;pentane-2,4-dione is CC(=O)CC(C)=O.[H]/N=C(\C)CC(C)=O.
What is the InChIKey of 4-iminopentan-2-one;pentane-2,4-dione?
The InChIKey is LYKSGYQAQITHBJ-CVDVRWGVSA-N. The full InChI is InChI=1S/C5H9NO.C5H8O2/c2*1-4(6)3-5(2)7/h6H,3H2,1-2H3;3H2,1-2H3/b6-4+;.
What are the key properties of 4-iminopentan-2-one;pentane-2,4-dione?
4-iminopentan-2-one;pentane-2,4-dione has a molecular weight of 199.25 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iminopentan-2-one;pentane-2,4-dione is sourced from PubChem (CID 159492955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).