ethene-1,1,2-tricarbaldehyde

C5H4O3 — CID 14101793

IUPACethene-1,1,2-tricarbaldehyde
SMILESO=CC=C(C=O)C=O
InChIInChI=1S/C5H4O3/c6-2-1-5(3-7)4-8/h1-4H
InChIKeyPBLOBEMJPVZILU-UHFFFAOYSA-N
MW112.08 g/mol
LogP-0.49
Rot. Bonds3

About ethene-1,1,2-tricarbaldehyde

ethene-1,1,2-tricarbaldehyde (PubChem CID 14101793) has the molecular formula C5H4O3 and a molecular weight of 112.08 g/mol. Its IUPAC name is ethene-1,1,2-tricarbaldehyde.

Molecular Properties

Compound Nameethene-1,1,2-tricarbaldehyde
PubChem CID14101793
Molecular FormulaC5H4O3
Molecular Weight112.08 g/mol
Exact Mass112.02
IUPAC Nameethene-1,1,2-tricarbaldehyde
SMILESO=CC=C(C=O)C=O
InChIInChI=1S/C5H4O3/c6-2-1-5(3-7)4-8/h1-4H
InChIKeyPBLOBEMJPVZILU-UHFFFAOYSA-N
XLogP-0.49
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.08
LogP ≤ 5-0.49
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

trans-2-Methyl-2-butenal
CID 5321950
2-Methyl-2-butenal
CID 10336
Npc269442
CID 6028462
2-Methyl-2-butenedial
CID 53436345
Methylidenepropanedial
CID 19830152
3-Cyclopropenecarboxaldehyde
CID 21122371
2-Methylbut-2-ene-1,4-dial
CID 22791133
Alltrial
CID 57005079
CID 158119475
CID 158119475
Prop-1-ene-1,1,3-tricarbaldehyde
CID 24840946
(Prop-2-yn-1-ylidene)propane-1,3-dione
CID 138392525
CID 178416780
CID 178416780

Frequently Asked Questions

What is the IUPAC name of ethene-1,1,2-tricarbaldehyde?
The IUPAC name of ethene-1,1,2-tricarbaldehyde (CID 14101793) is ethene-1,1,2-tricarbaldehyde.
What is the SMILES notation for ethene-1,1,2-tricarbaldehyde?
The canonical SMILES for ethene-1,1,2-tricarbaldehyde is O=CC=C(C=O)C=O.
What is the InChIKey of ethene-1,1,2-tricarbaldehyde?
The InChIKey is PBLOBEMJPVZILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O3/c6-2-1-5(3-7)4-8/h1-4H.
What are the key properties of ethene-1,1,2-tricarbaldehyde?
ethene-1,1,2-tricarbaldehyde has a molecular weight of 112.08 g/mol, XLogP of -0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene-1,1,2-tricarbaldehyde is sourced from PubChem (CID 14101793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).