11-aminoundecyl 9,10-dioxoanthracene-2-carboxylate

C26H31NO4 — CID 10047817

IUPAC11-aminoundecyl 9,10-dioxoanthracene-2-carboxylate
SMILESNCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H31NO4/c27-16-10-6-4-2-1-3-5-7-11-17-31-26(30)19-14-15-22-23(18-19)25(29)21-13-9-8-12-20(21)24(22)28/h8-9,12-15,18H,1-7,10-11,16-17,27H2
InChIKeySERVLQHYJDNPCY-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.09
Rot. Bonds12

About 11-aminoundecyl 9,10-dioxoanthracene-2-carboxylate

11-aminoundecyl 9,10-dioxoanthracene-2-carboxylate (PubChem CID 10047817) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 11-aminoundecyl 9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name11-aminoundecyl 9,10-dioxoanthracene-2-carboxylate
PubChem CID10047817
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name11-aminoundecyl 9,10-dioxoanthracene-2-carboxylate
SMILESNCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H31NO4/c27-16-10-6-4-2-1-3-5-7-11-17-31-26(30)19-14-15-22-23(18-19)25(29)21-13-9-8-12-20(21)24(22)28/h8-9,12-15,18H,1-7,10-11,16-17,27H2
InChIKeySERVLQHYJDNPCY-UHFFFAOYSA-N
XLogP5.09
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
octyl 9,10-dioxoanthracene-2-carboxylate
CID 4522297
hexyl 9,10-dioxoanthracene-2-carboxylate
CID 19860034
5-aminopentyl anthracene-2-carboxylate
CID 71321351
methoxymethyl 9,10-dioxoanthracene-2-carboxylate
CID 20798432
prop-2-enyl 9,10-dioxoanthracene-2-carboxylate
CID 59816781
2-methylpropyl 9-oxofluorene-2-carboxylate
CID 24619322
N-[9-(4-aminobutylamino)nonyl]-9,10-dioxoanthracene-2-carboxamide
CID 148523711
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401
[4-[2-(9,10-dioxoanthracene-2-carbonyl)oxyethyl]phenyl]-triphenylboranuide
CID 140746310
2-(4-diphenylboranylphenoxy)ethyl 9,10-dioxoanthracene-2-carboxylate
CID 144855749
6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyhexanoic acid
CID 59221267

Frequently Asked Questions

What is the IUPAC name of 11-aminoundecyl 9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of 11-aminoundecyl 9,10-dioxoanthracene-2-carboxylate (CID 10047817) is 11-aminoundecyl 9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for 11-aminoundecyl 9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for 11-aminoundecyl 9,10-dioxoanthracene-2-carboxylate is NCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 11-aminoundecyl 9,10-dioxoanthracene-2-carboxylate?
The InChIKey is SERVLQHYJDNPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c27-16-10-6-4-2-1-3-5-7-11-17-31-26(30)19-14-15-22-23(18-19)25(29)21-13-9-8-12-20(21)24(22)28/h8-9,12-15,18H,1-7,10-11,16-17,27H2.
What are the key properties of 11-aminoundecyl 9,10-dioxoanthracene-2-carboxylate?
11-aminoundecyl 9,10-dioxoanthracene-2-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-aminoundecyl 9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 10047817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).