oxane-2,6-dione;pentanedial

C10H14O5 — CID 159123357

IUPACoxane-2,6-dione;pentanedial
SMILESO=C1CCCC(=O)O1.O=CCCCC=O
InChIInChI=1S/C5H6O3.C5H8O2/c6-4-2-1-3-5(7)8-4;6-4-2-1-3-5-7/h1-3H2;4-5H,1-3H2
InChIKeyKFYYQSIIYOEFFZ-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.79
Rot. Bonds4

About oxane-2,6-dione;pentanedial

oxane-2,6-dione;pentanedial (PubChem CID 159123357) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is oxane-2,6-dione;pentanedial.

Molecular Properties

Compound Nameoxane-2,6-dione;pentanedial
PubChem CID159123357
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Nameoxane-2,6-dione;pentanedial
SMILESO=C1CCCC(=O)O1.O=CCCCC=O
InChIInChI=1S/C5H6O3.C5H8O2/c6-4-2-1-3-5(7)8-4;6-4-2-1-3-5-7/h1-3H2;4-5H,1-3H2
InChIKeyKFYYQSIIYOEFFZ-UHFFFAOYSA-N
XLogP0.79
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of oxane-2,6-dione;pentanedial?
The IUPAC name of oxane-2,6-dione;pentanedial (CID 159123357) is oxane-2,6-dione;pentanedial.
What is the SMILES notation for oxane-2,6-dione;pentanedial?
The canonical SMILES for oxane-2,6-dione;pentanedial is O=C1CCCC(=O)O1.O=CCCCC=O.
What is the InChIKey of oxane-2,6-dione;pentanedial?
The InChIKey is KFYYQSIIYOEFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3.C5H8O2/c6-4-2-1-3-5(7)8-4;6-4-2-1-3-5-7/h1-3H2;4-5H,1-3H2.
What are the key properties of oxane-2,6-dione;pentanedial?
oxane-2,6-dione;pentanedial has a molecular weight of 214.22 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxane-2,6-dione;pentanedial is sourced from PubChem (CID 159123357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).