hexyl 9,10-dioxoanthracene-2-carboxylate

C21H20O4 — CID 19860034

IUPAChexyl 9,10-dioxoanthracene-2-carboxylate
SMILESCCCCCCOC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H20O4/c1-2-3-4-7-12-25-21(24)14-10-11-17-18(13-14)20(23)16-9-6-5-8-15(16)19(17)22/h5-6,8-11,13H,2-4,7,12H2,1H3
InChIKeyZQELOUHZFCEMCU-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.20
Rot. Bonds6

About hexyl 9,10-dioxoanthracene-2-carboxylate

hexyl 9,10-dioxoanthracene-2-carboxylate (PubChem CID 19860034) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is hexyl 9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Namehexyl 9,10-dioxoanthracene-2-carboxylate
PubChem CID19860034
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Namehexyl 9,10-dioxoanthracene-2-carboxylate
SMILESCCCCCCOC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H20O4/c1-2-3-4-7-12-25-21(24)14-10-11-17-18(13-14)20(23)16-9-6-5-8-15(16)19(17)22/h5-6,8-11,13H,2-4,7,12H2,1H3
InChIKeyZQELOUHZFCEMCU-UHFFFAOYSA-N
XLogP4.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.20
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
octyl 9,10-dioxoanthracene-2-carboxylate
CID 4522297
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 hexyl 9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of hexyl 9,10-dioxoanthracene-2-carboxylate (CID 19860034) is hexyl 9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for hexyl 9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for hexyl 9,10-dioxoanthracene-2-carboxylate is CCCCCCOC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of hexyl 9,10-dioxoanthracene-2-carboxylate?
The InChIKey is ZQELOUHZFCEMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-2-3-4-7-12-25-21(24)14-10-11-17-18(13-14)20(23)16-9-6-5-8-15(16)19(17)22/h5-6,8-11,13H,2-4,7,12H2,1H3.
What are the key properties of hexyl 9,10-dioxoanthracene-2-carboxylate?
hexyl 9,10-dioxoanthracene-2-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 19860034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).