4,5,10-trimethylidene-1,8,9-trioxoanthracene-2,7-dicarbaldehyde

C19H10O5 — CID 134942087

IUPAC4,5,10-trimethylidene-1,8,9-trioxoanthracene-2,7-dicarbaldehyde
SMILESC=C1C=C(C=O)C(=O)C2=C1C(=C)C1=C(C(=O)C(C=O)=CC1=C)C2=O
InChIInChI=1S/C19H10O5/c1-8-4-11(6-20)17(22)15-13(8)10(3)14-9(2)5-12(7-21)18(23)16(14)19(15)24/h4-7H,1-3H2
InChIKeyOKJYBPSXRVQVNO-UHFFFAOYSA-N
MW318.28 g/mol
LogP1.25
Rot. Bonds2

About 4,5,10-trimethylidene-1,8,9-trioxoanthracene-2,7-dicarbaldehyde

4,5,10-trimethylidene-1,8,9-trioxoanthracene-2,7-dicarbaldehyde (PubChem CID 134942087) has the molecular formula C19H10O5 and a molecular weight of 318.28 g/mol. Its IUPAC name is 4,5,10-trimethylidene-1,8,9-trioxoanthracene-2,7-dicarbaldehyde.

Molecular Properties

Compound Name4,5,10-trimethylidene-1,8,9-trioxoanthracene-2,7-dicarbaldehyde
PubChem CID134942087
Molecular FormulaC19H10O5
Molecular Weight318.28 g/mol
Exact Mass318.05
IUPAC Name4,5,10-trimethylidene-1,8,9-trioxoanthracene-2,7-dicarbaldehyde
SMILESC=C1C=C(C=O)C(=O)C2=C1C(=C)C1=C(C(=O)C(C=O)=CC1=C)C2=O
InChIInChI=1S/C19H10O5/c1-8-4-11(6-20)17(22)15-13(8)10(3)14-9(2)5-12(7-21)18(23)16(14)19(15)24/h4-7H,1-3H2
InChIKeyOKJYBPSXRVQVNO-UHFFFAOYSA-N
XLogP1.25
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-(6-Oxocyclohexen-1-yl)propanal
CID 11564504
2,4-Dihydrophenanthrene-3,10-dione
CID 17819040
4-Dodecyl-6-oxocyclohexa-1,3-diene-1-carbaldehyde
CID 19108249
5-oxo-1H-naphthalene-2-carbaldehyde
CID 19746571
4-(2-Methylprop-2-enyl)-6-oxocyclohexa-1,3-diene-1-carbaldehyde
CID 88291637
6,8-Dimethyl-2,12,17-trioxopentacyclo[11.3.1.05,16.07,15.09,14]heptadeca-1(16),3,5,7(15),8,10,13-heptaene-3,11-dicarbaldehyde
CID 88860671
1,6-Dihydroperylene-2,3,9,10-tetrone
CID 137441109
(3Z)-5-(2-formylprop-2-enoyl)-4-methyl-3-(3-methylbutan-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carbaldehyde
CID 163790156
3,5-Bis(hydroxymethylidene)-2,6,9,10-tetraoxoanthracene-1-carbaldehyde
CID 173539468
1,4-dioxo-2-[(2Z)-penta-2,4-dienyl]benzo[7]annulene-3-carbaldehyde
CID 144536786

Frequently Asked Questions

What is the IUPAC name of 4,5,10-trimethylidene-1,8,9-trioxoanthracene-2,7-dicarbaldehyde?
The IUPAC name of 4,5,10-trimethylidene-1,8,9-trioxoanthracene-2,7-dicarbaldehyde (CID 134942087) is 4,5,10-trimethylidene-1,8,9-trioxoanthracene-2,7-dicarbaldehyde.
What is the SMILES notation for 4,5,10-trimethylidene-1,8,9-trioxoanthracene-2,7-dicarbaldehyde?
The canonical SMILES for 4,5,10-trimethylidene-1,8,9-trioxoanthracene-2,7-dicarbaldehyde is C=C1C=C(C=O)C(=O)C2=C1C(=C)C1=C(C(=O)C(C=O)=CC1=C)C2=O.
What is the InChIKey of 4,5,10-trimethylidene-1,8,9-trioxoanthracene-2,7-dicarbaldehyde?
The InChIKey is OKJYBPSXRVQVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10O5/c1-8-4-11(6-20)17(22)15-13(8)10(3)14-9(2)5-12(7-21)18(23)16(14)19(15)24/h4-7H,1-3H2.
What are the key properties of 4,5,10-trimethylidene-1,8,9-trioxoanthracene-2,7-dicarbaldehyde?
4,5,10-trimethylidene-1,8,9-trioxoanthracene-2,7-dicarbaldehyde has a molecular weight of 318.28 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,10-trimethylidene-1,8,9-trioxoanthracene-2,7-dicarbaldehyde is sourced from PubChem (CID 134942087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).