prop-1-ene-1,1,3-tricarbaldehyde

C6H6O3 — CID 24840946

IUPACprop-1-ene-1,1,3-tricarbaldehyde
SMILESO=CCC=C(C=O)C=O
InChIInChI=1S/C6H6O3/c7-3-1-2-6(4-8)5-9/h2-5H,1H2
InChIKeyXGMOGZJJTWXFNS-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.10
Rot. Bonds4

About prop-1-ene-1,1,3-tricarbaldehyde

prop-1-ene-1,1,3-tricarbaldehyde (PubChem CID 24840946) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is prop-1-ene-1,1,3-tricarbaldehyde.

Molecular Properties

Compound Nameprop-1-ene-1,1,3-tricarbaldehyde
PubChem CID24840946
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Nameprop-1-ene-1,1,3-tricarbaldehyde
SMILESO=CCC=C(C=O)C=O
InChIInChI=1S/C6H6O3/c7-3-1-2-6(4-8)5-9/h2-5H,1H2
InChIKeyXGMOGZJJTWXFNS-UHFFFAOYSA-N
XLogP-0.10
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.10
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

(E)-2-Methyl-2-pentenal
CID 5319754
2-Methyl-2-pentenal
CID 12177
2-Butenal, 2-ethyl-
CID 5362897
2-Methyl-2-pentenal, (2Z)-
CID 12376292
2-Methyl-2-hexenal
CID 5364534
Syoyualdehyde
CID 12281547
2-Ethyl-but-2-enal
CID 29773
1-Propen-1,3-dicarbaldehyde
CID 6443717
Glutaconaldehyde
CID 192727
2-Pentenal, 2-ethyl-
CID 5364439
2,4-Dimethylpent-2-enal
CID 11007851
(E)-3-methyl-4-oxopent-2-enal
CID 6064266

Frequently Asked Questions

What is the IUPAC name of prop-1-ene-1,1,3-tricarbaldehyde?
The IUPAC name of prop-1-ene-1,1,3-tricarbaldehyde (CID 24840946) is prop-1-ene-1,1,3-tricarbaldehyde.
What is the SMILES notation for prop-1-ene-1,1,3-tricarbaldehyde?
The canonical SMILES for prop-1-ene-1,1,3-tricarbaldehyde is O=CCC=C(C=O)C=O.
What is the InChIKey of prop-1-ene-1,1,3-tricarbaldehyde?
The InChIKey is XGMOGZJJTWXFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c7-3-1-2-6(4-8)5-9/h2-5H,1H2.
What are the key properties of prop-1-ene-1,1,3-tricarbaldehyde?
prop-1-ene-1,1,3-tricarbaldehyde has a molecular weight of 126.11 g/mol, XLogP of -0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ene-1,1,3-tricarbaldehyde is sourced from PubChem (CID 24840946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).