prop-1-ene-1,1,2-tricarbaldehyde

C6H6O3 — CID 140568585

IUPACprop-1-ene-1,1,2-tricarbaldehyde
SMILESCC(C=O)=C(C=O)C=O
InChIInChI=1S/C6H6O3/c1-5(2-7)6(3-8)4-9/h2-4H,1H3
InChIKeyGRPDMWVHOCOVNQ-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.10
Rot. Bonds3

About prop-1-ene-1,1,2-tricarbaldehyde

prop-1-ene-1,1,2-tricarbaldehyde (PubChem CID 140568585) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is prop-1-ene-1,1,2-tricarbaldehyde.

Molecular Properties

Compound Nameprop-1-ene-1,1,2-tricarbaldehyde
PubChem CID140568585
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Nameprop-1-ene-1,1,2-tricarbaldehyde
SMILESCC(C=O)=C(C=O)C=O
InChIInChI=1S/C6H6O3/c1-5(2-7)6(3-8)4-9/h2-4H,1H3
InChIKeyGRPDMWVHOCOVNQ-UHFFFAOYSA-N
XLogP-0.10
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

2,3-Dimethyl-but-2-enal
CID 11018812
2,3-Dimethylbutenedial
CID 433651
Dimethyl maleic aldehyde
CID 6858156
2-Methyl-3-oxoprop-2-enal
CID 18000474
(Z)-3-fluoro-2-methylbut-2-enal
CID 59796925
3-Fluoro-2-methylbut-2-enal
CID 72564412
2-(2-Oxoethenylidene)propanedial
CID 123503923
(E)-2,3-dimethylbut-2-enedial
CID 6284863
2-Propan-2-ylidenepropanedial
CID 11251980
2-Ethylidenepropanedial
CID 14116454
2-Methyl-4-oxobuta-2,3-dienal
CID 23067315
1-Deuterio-3-methylbut-2-en-1-one;yttrium
CID 58620268

Frequently Asked Questions

What is the IUPAC name of prop-1-ene-1,1,2-tricarbaldehyde?
The IUPAC name of prop-1-ene-1,1,2-tricarbaldehyde (CID 140568585) is prop-1-ene-1,1,2-tricarbaldehyde.
What is the SMILES notation for prop-1-ene-1,1,2-tricarbaldehyde?
The canonical SMILES for prop-1-ene-1,1,2-tricarbaldehyde is CC(C=O)=C(C=O)C=O.
What is the InChIKey of prop-1-ene-1,1,2-tricarbaldehyde?
The InChIKey is GRPDMWVHOCOVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c1-5(2-7)6(3-8)4-9/h2-4H,1H3.
What are the key properties of prop-1-ene-1,1,2-tricarbaldehyde?
prop-1-ene-1,1,2-tricarbaldehyde has a molecular weight of 126.11 g/mol, XLogP of -0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ene-1,1,2-tricarbaldehyde is sourced from PubChem (CID 140568585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).