octyl 9,10-dioxoanthracene-2-carboxylate

C23H24O4 — CID 4522297

IUPACoctyl 9,10-dioxoanthracene-2-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H24O4/c1-2-3-4-5-6-9-14-27-23(26)16-12-13-19-20(15-16)22(25)18-11-8-7-10-17(18)21(19)24/h7-8,10-13,15H,2-6,9,14H2,1H3
InChIKeyWZDUXSXGKCWDNE-UHFFFAOYSA-N
MW364.44 g/mol
LogP4.98
Rot. Bonds8

About octyl 9,10-dioxoanthracene-2-carboxylate

octyl 9,10-dioxoanthracene-2-carboxylate (PubChem CID 4522297) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is octyl 9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Nameoctyl 9,10-dioxoanthracene-2-carboxylate
PubChem CID4522297
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Nameoctyl 9,10-dioxoanthracene-2-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H24O4/c1-2-3-4-5-6-9-14-27-23(26)16-12-13-19-20(15-16)22(25)18-11-8-7-10-17(18)21(19)24/h7-8,10-13,15H,2-6,9,14H2,1H3
InChIKeyWZDUXSXGKCWDNE-UHFFFAOYSA-N
XLogP4.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

undecyl 9,10-dioxoanthracene-2-carboxylate
CID 86120799
hexyl 9,10-dioxoanthracene-2-carboxylate
CID 19860034
11-aminoundecyl 9,10-dioxoanthracene-2-carboxylate
CID 10047817
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
butyl 7-carboxyoxy-9-oxofluorene-2-carboxylate
CID 70387792
hexyl benzoate
CID 23235
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401
methoxymethyl 9,10-dioxoanthracene-2-carboxylate
CID 20798432
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
CID 162308343
CID 162308343

Frequently Asked Questions

What is the IUPAC name of octyl 9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of octyl 9,10-dioxoanthracene-2-carboxylate (CID 4522297) is octyl 9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for octyl 9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for octyl 9,10-dioxoanthracene-2-carboxylate is CCCCCCCCOC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of octyl 9,10-dioxoanthracene-2-carboxylate?
The InChIKey is WZDUXSXGKCWDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4/c1-2-3-4-5-6-9-14-27-23(26)16-12-13-19-20(15-16)22(25)18-11-8-7-10-17(18)21(19)24/h7-8,10-13,15H,2-6,9,14H2,1H3.
What are the key properties of octyl 9,10-dioxoanthracene-2-carboxylate?
octyl 9,10-dioxoanthracene-2-carboxylate has a molecular weight of 364.44 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 4522297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).