dimethyl anthracene-1,8-dicarboxylate

C18H14O4 — CID 5260121

IUPACdimethyl anthracene-1,8-dicarboxylate
SMILESCOC(=O)c1cccc2cc3cccc(C(=O)OC)c3cc12
InChIInChI=1S/C18H14O4/c1-21-17(19)13-7-3-5-11-9-12-6-4-8-14(18(20)22-2)16(12)10-15(11)13/h3-10H,1-2H3
InChIKeyALYSIEHCBBJETD-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.57
Rot. Bonds2

About dimethyl anthracene-1,8-dicarboxylate

dimethyl anthracene-1,8-dicarboxylate (PubChem CID 5260121) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is dimethyl anthracene-1,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl anthracene-1,8-dicarboxylate
PubChem CID5260121
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Namedimethyl anthracene-1,8-dicarboxylate
SMILESCOC(=O)c1cccc2cc3cccc(C(=O)OC)c3cc12
InChIInChI=1S/C18H14O4/c1-21-17(19)13-7-3-5-11-9-12-6-4-8-14(18(20)22-2)16(12)10-15(11)13/h3-10H,1-2H3
InChIKeyALYSIEHCBBJETD-UHFFFAOYSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl anthracene-1,8-dicarboxylate?
The IUPAC name of dimethyl anthracene-1,8-dicarboxylate (CID 5260121) is dimethyl anthracene-1,8-dicarboxylate.
What is the SMILES notation for dimethyl anthracene-1,8-dicarboxylate?
The canonical SMILES for dimethyl anthracene-1,8-dicarboxylate is COC(=O)c1cccc2cc3cccc(C(=O)OC)c3cc12.
What is the InChIKey of dimethyl anthracene-1,8-dicarboxylate?
The InChIKey is ALYSIEHCBBJETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4/c1-21-17(19)13-7-3-5-11-9-12-6-4-8-14(18(20)22-2)16(12)10-15(11)13/h3-10H,1-2H3.
What are the key properties of dimethyl anthracene-1,8-dicarboxylate?
dimethyl anthracene-1,8-dicarboxylate has a molecular weight of 294.31 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl anthracene-1,8-dicarboxylate is sourced from PubChem (CID 5260121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).