5,5-dibutoxy-3-oxopentanal

C13H24O4 — CID 23144797

IUPAC5,5-dibutoxy-3-oxopentanal
SMILESCCCCOC(CC(=O)CC=O)OCCCC
InChIInChI=1S/C13H24O4/c1-3-5-9-16-13(17-10-6-4-2)11-12(15)7-8-14/h8,13H,3-7,9-11H2,1-2H3
InChIKeyJVXZZAZZVDWVKN-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.49
Rot. Bonds12

About 5,5-dibutoxy-3-oxopentanal

5,5-dibutoxy-3-oxopentanal (PubChem CID 23144797) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 5,5-dibutoxy-3-oxopentanal.

Molecular Properties

Compound Name5,5-dibutoxy-3-oxopentanal
PubChem CID23144797
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name5,5-dibutoxy-3-oxopentanal
SMILESCCCCOC(CC(=O)CC=O)OCCCC
InChIInChI=1S/C13H24O4/c1-3-5-9-16-13(17-10-6-4-2)11-12(15)7-8-14/h8,13H,3-7,9-11H2,1-2H3
InChIKeyJVXZZAZZVDWVKN-UHFFFAOYSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-dibutoxy-3-oxopentanal?
The IUPAC name of 5,5-dibutoxy-3-oxopentanal (CID 23144797) is 5,5-dibutoxy-3-oxopentanal.
What is the SMILES notation for 5,5-dibutoxy-3-oxopentanal?
The canonical SMILES for 5,5-dibutoxy-3-oxopentanal is CCCCOC(CC(=O)CC=O)OCCCC.
What is the InChIKey of 5,5-dibutoxy-3-oxopentanal?
The InChIKey is JVXZZAZZVDWVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-3-5-9-16-13(17-10-6-4-2)11-12(15)7-8-14/h8,13H,3-7,9-11H2,1-2H3.
What are the key properties of 5,5-dibutoxy-3-oxopentanal?
5,5-dibutoxy-3-oxopentanal has a molecular weight of 244.33 g/mol, XLogP of 2.49, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibutoxy-3-oxopentanal is sourced from PubChem (CID 23144797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).