4-(3-formylbenzoyl)cyclohexa-2,4-diene-1,1,2-tricarbaldehyde

C17H12O5 — CID 87548170

IUPAC4-(3-formylbenzoyl)cyclohexa-2,4-diene-1,1,2-tricarbaldehyde
SMILESO=CC1=CC(C(=O)c2cccc(C=O)c2)=CCC1(C=O)C=O
InChIInChI=1S/C17H12O5/c18-8-12-2-1-3-13(6-12)16(22)14-4-5-17(10-20,11-21)15(7-14)9-19/h1-4,6-11H,5H2
InChIKeyNRAKVGUNUWHDMS-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.52
Rot. Bonds6

About 4-(3-formylbenzoyl)cyclohexa-2,4-diene-1,1,2-tricarbaldehyde

4-(3-formylbenzoyl)cyclohexa-2,4-diene-1,1,2-tricarbaldehyde (PubChem CID 87548170) has the molecular formula C17H12O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-(3-formylbenzoyl)cyclohexa-2,4-diene-1,1,2-tricarbaldehyde.

Molecular Properties

Compound Name4-(3-formylbenzoyl)cyclohexa-2,4-diene-1,1,2-tricarbaldehyde
PubChem CID87548170
Molecular FormulaC17H12O5
Molecular Weight296.28 g/mol
Exact Mass296.07
IUPAC Name4-(3-formylbenzoyl)cyclohexa-2,4-diene-1,1,2-tricarbaldehyde
SMILESO=CC1=CC(C(=O)c2cccc(C=O)c2)=CCC1(C=O)C=O
InChIInChI=1S/C17H12O5/c18-8-12-2-1-3-13(6-12)16(22)14-4-5-17(10-20,11-21)15(7-14)9-19/h1-4,6-11H,5H2
InChIKeyNRAKVGUNUWHDMS-UHFFFAOYSA-N
XLogP1.52
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-formylbenzoyl iodide
CID 88830571
3-[(3-benzoylphenyl)-hydroxymethyl]benzaldehyde
CID 101432485
3-formylbenzoic acid;methanol
CID 142242456
3-[1-(3-formylphenyl)ethenyl]benzaldehyde
CID 86226785
6-benzoylnaphthalene-2-carbaldehyde
CID 160521224
3-(1H-pyrazole-5-carbonyl)benzaldehyde
CID 142051838
3-(1-aminocyclopropyl)benzaldehyde
CID 55296050
3-[2-(dimethylamino)acetyl]benzaldehyde
CID 55272304
3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzaldehyde
CID 21185927
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
3-[(3-acetylphenyl)-(3-formylphenyl)phosphanyl]benzaldehyde
CID 146390057
(4-fluorophenyl)-(3-propa-1,2-dienylphenyl)methanone
CID 150735803

Frequently Asked Questions

What is the IUPAC name of 4-(3-formylbenzoyl)cyclohexa-2,4-diene-1,1,2-tricarbaldehyde?
The IUPAC name of 4-(3-formylbenzoyl)cyclohexa-2,4-diene-1,1,2-tricarbaldehyde (CID 87548170) is 4-(3-formylbenzoyl)cyclohexa-2,4-diene-1,1,2-tricarbaldehyde.
What is the SMILES notation for 4-(3-formylbenzoyl)cyclohexa-2,4-diene-1,1,2-tricarbaldehyde?
The canonical SMILES for 4-(3-formylbenzoyl)cyclohexa-2,4-diene-1,1,2-tricarbaldehyde is O=CC1=CC(C(=O)c2cccc(C=O)c2)=CCC1(C=O)C=O.
What is the InChIKey of 4-(3-formylbenzoyl)cyclohexa-2,4-diene-1,1,2-tricarbaldehyde?
The InChIKey is NRAKVGUNUWHDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5/c18-8-12-2-1-3-13(6-12)16(22)14-4-5-17(10-20,11-21)15(7-14)9-19/h1-4,6-11H,5H2.
What are the key properties of 4-(3-formylbenzoyl)cyclohexa-2,4-diene-1,1,2-tricarbaldehyde?
4-(3-formylbenzoyl)cyclohexa-2,4-diene-1,1,2-tricarbaldehyde has a molecular weight of 296.28 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-formylbenzoyl)cyclohexa-2,4-diene-1,1,2-tricarbaldehyde is sourced from PubChem (CID 87548170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).