butyl 9,10-dioxoanthracene-1-carboxylate

C19H16O4 — CID 18098381

IUPACbutyl 9,10-dioxoanthracene-1-carboxylate
SMILESCCCCOC(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H16O4/c1-2-3-11-23-19(22)15-10-6-9-14-16(15)18(21)13-8-5-4-7-12(13)17(14)20/h4-10H,2-3,11H2,1H3
InChIKeyIJZIWPUDIDLVKI-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.42
Rot. Bonds4

About butyl 9,10-dioxoanthracene-1-carboxylate

butyl 9,10-dioxoanthracene-1-carboxylate (PubChem CID 18098381) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is butyl 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Namebutyl 9,10-dioxoanthracene-1-carboxylate
PubChem CID18098381
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Namebutyl 9,10-dioxoanthracene-1-carboxylate
SMILESCCCCOC(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H16O4/c1-2-3-11-23-19(22)15-10-6-9-14-16(15)18(21)13-8-5-4-7-12(13)17(14)20/h4-10H,2-3,11H2,1H3
InChIKeyIJZIWPUDIDLVKI-UHFFFAOYSA-N
XLogP3.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.42
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

12-(9-oxofluorene-4-carbonyl)oxydodecyl 9-oxofluorene-4-carboxylate
CID 122493784
butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate
CID 69286308
[2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019973
dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
[2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969695
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
2-(dimethylamino)ethyl 9-oxofluorene-4-carboxylate
CID 7730694
[2-(methylcarbamoylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4833186
hexadecyl 1,3-dioxo-2-benzofuran-4-carboxylate
CID 139645705
sodium 2-butoxycarbonylphenolate
CID 101317857
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825

Frequently Asked Questions

What is the IUPAC name of butyl 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of butyl 9,10-dioxoanthracene-1-carboxylate (CID 18098381) is butyl 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for butyl 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for butyl 9,10-dioxoanthracene-1-carboxylate is CCCCOC(=O)c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of butyl 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is IJZIWPUDIDLVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4/c1-2-3-11-23-19(22)15-10-6-9-14-16(15)18(21)13-8-5-4-7-12(13)17(14)20/h4-10H,2-3,11H2,1H3.
What are the key properties of butyl 9,10-dioxoanthracene-1-carboxylate?
butyl 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 18098381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).