5-methoxypentane-2,3-dione

C6H10O3 — CID 150025280

IUPAC5-methoxypentane-2,3-dione
SMILESCOCCC(=O)C(C)=O
InChIInChI=1S/C6H10O3/c1-5(7)6(8)3-4-9-2/h3-4H2,1-2H3
InChIKeyDGCIFAWKIDKEIQ-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.18
Rot. Bonds4

About 5-methoxypentane-2,3-dione

5-methoxypentane-2,3-dione (PubChem CID 150025280) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 5-methoxypentane-2,3-dione.

Molecular Properties

Compound Name5-methoxypentane-2,3-dione
PubChem CID150025280
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name5-methoxypentane-2,3-dione
SMILESCOCCC(=O)C(C)=O
InChIInChI=1S/C6H10O3/c1-5(7)6(8)3-4-9-2/h3-4H2,1-2H3
InChIKeyDGCIFAWKIDKEIQ-UHFFFAOYSA-N
XLogP0.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-methoxypentane-2,3-dione?
The IUPAC name of 5-methoxypentane-2,3-dione (CID 150025280) is 5-methoxypentane-2,3-dione.
What is the SMILES notation for 5-methoxypentane-2,3-dione?
The canonical SMILES for 5-methoxypentane-2,3-dione is COCCC(=O)C(C)=O.
What is the InChIKey of 5-methoxypentane-2,3-dione?
The InChIKey is DGCIFAWKIDKEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-5(7)6(8)3-4-9-2/h3-4H2,1-2H3.
What are the key properties of 5-methoxypentane-2,3-dione?
5-methoxypentane-2,3-dione has a molecular weight of 130.14 g/mol, XLogP of 0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxypentane-2,3-dione is sourced from PubChem (CID 150025280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).