5,5-dimethoxy-3-oxopentanal

C7H12O4 — CID 23144798

IUPAC5,5-dimethoxy-3-oxopentanal
SMILESCOC(CC(=O)CC=O)OC
InChIInChI=1S/C7H12O4/c1-10-7(11-2)5-6(9)3-4-8/h4,7H,3,5H2,1-2H3
InChIKeyXBKNTVPRHWSXMV-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.15
Rot. Bonds6

About 5,5-dimethoxy-3-oxopentanal

5,5-dimethoxy-3-oxopentanal (PubChem CID 23144798) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 5,5-dimethoxy-3-oxopentanal.

Molecular Properties

Compound Name5,5-dimethoxy-3-oxopentanal
PubChem CID23144798
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name5,5-dimethoxy-3-oxopentanal
SMILESCOC(CC(=O)CC=O)OC
InChIInChI=1S/C7H12O4/c1-10-7(11-2)5-6(9)3-4-8/h4,7H,3,5H2,1-2H3
InChIKeyXBKNTVPRHWSXMV-UHFFFAOYSA-N
XLogP0.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethoxy-3-oxopentanal?
The IUPAC name of 5,5-dimethoxy-3-oxopentanal (CID 23144798) is 5,5-dimethoxy-3-oxopentanal.
What is the SMILES notation for 5,5-dimethoxy-3-oxopentanal?
The canonical SMILES for 5,5-dimethoxy-3-oxopentanal is COC(CC(=O)CC=O)OC.
What is the InChIKey of 5,5-dimethoxy-3-oxopentanal?
The InChIKey is XBKNTVPRHWSXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-10-7(11-2)5-6(9)3-4-8/h4,7H,3,5H2,1-2H3.
What are the key properties of 5,5-dimethoxy-3-oxopentanal?
5,5-dimethoxy-3-oxopentanal has a molecular weight of 160.17 g/mol, XLogP of 0.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethoxy-3-oxopentanal is sourced from PubChem (CID 23144798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).