methyl 6-(9,10-dioxoanthracen-1-yl)-2-methylnonanoate

C25H28O4 — CID 129157196

IUPACmethyl 6-(9,10-dioxoanthracen-1-yl)-2-methylnonanoate
SMILESCCCC(CCCC(C)C(=O)OC)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H28O4/c1-4-9-17(11-7-10-16(2)25(28)29-3)18-14-8-15-21-22(18)24(27)20-13-6-5-12-19(20)23(21)26/h5-6,8,12-17H,4,7,9-11H2,1-3H3
InChIKeyZMRKEBLOVWAXPU-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.33
Rot. Bonds8

About methyl 6-(9,10-dioxoanthracen-1-yl)-2-methylnonanoate

methyl 6-(9,10-dioxoanthracen-1-yl)-2-methylnonanoate (PubChem CID 129157196) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl 6-(9,10-dioxoanthracen-1-yl)-2-methylnonanoate.

Molecular Properties

Compound Namemethyl 6-(9,10-dioxoanthracen-1-yl)-2-methylnonanoate
PubChem CID129157196
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Namemethyl 6-(9,10-dioxoanthracen-1-yl)-2-methylnonanoate
SMILESCCCC(CCCC(C)C(=O)OC)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H28O4/c1-4-9-17(11-7-10-16(2)25(28)29-3)18-14-8-15-21-22(18)24(27)20-13-6-5-12-19(20)23(21)26/h5-6,8,12-17H,4,7,9-11H2,1-3H3
InChIKeyZMRKEBLOVWAXPU-UHFFFAOYSA-N
XLogP5.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(9,10-dioxoanthracen-1-yl)-2-methylnonanoate?
The IUPAC name of methyl 6-(9,10-dioxoanthracen-1-yl)-2-methylnonanoate (CID 129157196) is methyl 6-(9,10-dioxoanthracen-1-yl)-2-methylnonanoate.
What is the SMILES notation for methyl 6-(9,10-dioxoanthracen-1-yl)-2-methylnonanoate?
The canonical SMILES for methyl 6-(9,10-dioxoanthracen-1-yl)-2-methylnonanoate is CCCC(CCCC(C)C(=O)OC)c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of methyl 6-(9,10-dioxoanthracen-1-yl)-2-methylnonanoate?
The InChIKey is ZMRKEBLOVWAXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c1-4-9-17(11-7-10-16(2)25(28)29-3)18-14-8-15-21-22(18)24(27)20-13-6-5-12-19(20)23(21)26/h5-6,8,12-17H,4,7,9-11H2,1-3H3.
What are the key properties of methyl 6-(9,10-dioxoanthracen-1-yl)-2-methylnonanoate?
methyl 6-(9,10-dioxoanthracen-1-yl)-2-methylnonanoate has a molecular weight of 392.50 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(9,10-dioxoanthracen-1-yl)-2-methylnonanoate is sourced from PubChem (CID 129157196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).