propane-1,1,3-tricarbaldehyde

C6H8O3 — CID 18008592

IUPACpropane-1,1,3-tricarbaldehyde
SMILESO=CCCC(C=O)C=O
InChIInChI=1S/C6H8O3/c7-3-1-2-6(4-8)5-9/h3-6H,1-2H2
InChIKeyKUAPETJWSCRJET-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.02
Rot. Bonds5

About propane-1,1,3-tricarbaldehyde

propane-1,1,3-tricarbaldehyde (PubChem CID 18008592) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is propane-1,1,3-tricarbaldehyde.

Molecular Properties

Compound Namepropane-1,1,3-tricarbaldehyde
PubChem CID18008592
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Namepropane-1,1,3-tricarbaldehyde
SMILESO=CCCC(C=O)C=O
InChIInChI=1S/C6H8O3/c7-3-1-2-6(4-8)5-9/h3-6H,1-2H2
InChIKeyKUAPETJWSCRJET-UHFFFAOYSA-N
XLogP-0.02
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propane-1,1,3-tricarbaldehyde?
The IUPAC name of propane-1,1,3-tricarbaldehyde (CID 18008592) is propane-1,1,3-tricarbaldehyde.
What is the SMILES notation for propane-1,1,3-tricarbaldehyde?
The canonical SMILES for propane-1,1,3-tricarbaldehyde is O=CCCC(C=O)C=O.
What is the InChIKey of propane-1,1,3-tricarbaldehyde?
The InChIKey is KUAPETJWSCRJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c7-3-1-2-6(4-8)5-9/h3-6H,1-2H2.
What are the key properties of propane-1,1,3-tricarbaldehyde?
propane-1,1,3-tricarbaldehyde has a molecular weight of 128.13 g/mol, XLogP of -0.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,1,3-tricarbaldehyde is sourced from PubChem (CID 18008592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).