propa-1,2-diene-1,1,3-tricarbaldehyde

C6H4O3 — CID 57005079

IUPACpropa-1,2-diene-1,1,3-tricarbaldehyde
SMILESO=CC=C=C(C=O)C=O
InChIInChI=1S/C6H4O3/c7-3-1-2-6(4-8)5-9/h1,3-5H
InChIKeyKTQPADAHHVAPGU-UHFFFAOYSA-N
MW124.09 g/mol
LogP-0.34
Rot. Bonds3

About propa-1,2-diene-1,1,3-tricarbaldehyde

propa-1,2-diene-1,1,3-tricarbaldehyde (PubChem CID 57005079) has the molecular formula C6H4O3 and a molecular weight of 124.09 g/mol. Its IUPAC name is propa-1,2-diene-1,1,3-tricarbaldehyde.

Molecular Properties

Compound Namepropa-1,2-diene-1,1,3-tricarbaldehyde
PubChem CID57005079
Molecular FormulaC6H4O3
Molecular Weight124.09 g/mol
Exact Mass124.02
IUPAC Namepropa-1,2-diene-1,1,3-tricarbaldehyde
SMILESO=CC=C=C(C=O)C=O
InChIInChI=1S/C6H4O3/c7-3-1-2-6(4-8)5-9/h1,3-5H
InChIKeyKTQPADAHHVAPGU-UHFFFAOYSA-N
XLogP-0.34
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.09
LogP ≤ 5-0.34
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-3-oxoprop-2-enal
CID 18000474
Methylidenepropanedial
CID 19830152
2-(2-Oxoethenylidene)propanedial
CID 123503923
2-Methylbuta-2,3-dienal
CID 13401730
Ethene-1,1,2-tricarbaldehyde
CID 14101793
2-Methyl-4-oxobuta-2,3-dienal
CID 23067315
(Oxomethylidene)propanedial
CID 71361576
2-(1,3-Ditellurol-2-ylidene)propanedial
CID 12964891
2-Methylpenta-2,3-dienal
CID 85778533

Frequently Asked Questions

What is the IUPAC name of propa-1,2-diene-1,1,3-tricarbaldehyde?
The IUPAC name of propa-1,2-diene-1,1,3-tricarbaldehyde (CID 57005079) is propa-1,2-diene-1,1,3-tricarbaldehyde.
What is the SMILES notation for propa-1,2-diene-1,1,3-tricarbaldehyde?
The canonical SMILES for propa-1,2-diene-1,1,3-tricarbaldehyde is O=CC=C=C(C=O)C=O.
What is the InChIKey of propa-1,2-diene-1,1,3-tricarbaldehyde?
The InChIKey is KTQPADAHHVAPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O3/c7-3-1-2-6(4-8)5-9/h1,3-5H.
What are the key properties of propa-1,2-diene-1,1,3-tricarbaldehyde?
propa-1,2-diene-1,1,3-tricarbaldehyde has a molecular weight of 124.09 g/mol, XLogP of -0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propa-1,2-diene-1,1,3-tricarbaldehyde is sourced from PubChem (CID 57005079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).