undecyl 9,10-dioxoanthracene-2-carboxylate

C26H30O4 — CID 86120799

IUPACundecyl 9,10-dioxoanthracene-2-carboxylate
SMILESCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H30O4/c1-2-3-4-5-6-7-8-9-12-17-30-26(29)19-15-16-22-23(18-19)25(28)21-14-11-10-13-20(21)24(22)27/h10-11,13-16,18H,2-9,12,17H2,1H3
InChIKeyJYKOKVWPWQGMKW-UHFFFAOYSA-N
MW406.52 g/mol
LogP6.15
Rot. Bonds11

About undecyl 9,10-dioxoanthracene-2-carboxylate

undecyl 9,10-dioxoanthracene-2-carboxylate (PubChem CID 86120799) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is undecyl 9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Nameundecyl 9,10-dioxoanthracene-2-carboxylate
PubChem CID86120799
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Nameundecyl 9,10-dioxoanthracene-2-carboxylate
SMILESCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H30O4/c1-2-3-4-5-6-7-8-9-12-17-30-26(29)19-15-16-22-23(18-19)25(28)21-14-11-10-13-20(21)24(22)27/h10-11,13-16,18H,2-9,12,17H2,1H3
InChIKeyJYKOKVWPWQGMKW-UHFFFAOYSA-N
XLogP6.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 56.15
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

octyl 9,10-dioxoanthracene-2-carboxylate
CID 4522297
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 undecyl 9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of undecyl 9,10-dioxoanthracene-2-carboxylate (CID 86120799) is undecyl 9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for undecyl 9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for undecyl 9,10-dioxoanthracene-2-carboxylate is CCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of undecyl 9,10-dioxoanthracene-2-carboxylate?
The InChIKey is JYKOKVWPWQGMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4/c1-2-3-4-5-6-7-8-9-12-17-30-26(29)19-15-16-22-23(18-19)25(28)21-14-11-10-13-20(21)24(22)27/h10-11,13-16,18H,2-9,12,17H2,1H3.
What are the key properties of undecyl 9,10-dioxoanthracene-2-carboxylate?
undecyl 9,10-dioxoanthracene-2-carboxylate has a molecular weight of 406.52 g/mol, XLogP of 6.15, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 86120799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).