5-dodecoxyanthracene-2,3-dione

C26H32O3 — CID 137441020

IUPAC5-dodecoxyanthracene-2,3-dione
SMILESCCCCCCCCCCCCOc1cccc2cc3c(cc12)=CC(=O)C(=O)C=3
InChIInChI=1S/C26H32O3/c1-2-3-4-5-6-7-8-9-10-11-15-29-26-14-12-13-20-16-21-18-24(27)25(28)19-22(21)17-23(20)26/h12-14,16-19H,2-11,15H2,1H3
InChIKeyCOMGXDKXBKCLGQ-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.85
Rot. Bonds12

About 5-dodecoxyanthracene-2,3-dione

5-dodecoxyanthracene-2,3-dione (PubChem CID 137441020) has the molecular formula C26H32O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 5-dodecoxyanthracene-2,3-dione.

Molecular Properties

Compound Name5-dodecoxyanthracene-2,3-dione
PubChem CID137441020
Molecular FormulaC26H32O3
Molecular Weight392.54 g/mol
Exact Mass392.24
IUPAC Name5-dodecoxyanthracene-2,3-dione
SMILESCCCCCCCCCCCCOc1cccc2cc3c(cc12)=CC(=O)C(=O)C=3
InChIInChI=1S/C26H32O3/c1-2-3-4-5-6-7-8-9-10-11-15-29-26-14-12-13-20-16-21-18-24(27)25(28)19-22(21)17-23(20)26/h12-14,16-19H,2-11,15H2,1H3
InChIKeyCOMGXDKXBKCLGQ-UHFFFAOYSA-N
XLogP4.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-dodecoxyanthracene-2,3-dione?
The IUPAC name of 5-dodecoxyanthracene-2,3-dione (CID 137441020) is 5-dodecoxyanthracene-2,3-dione.
What is the SMILES notation for 5-dodecoxyanthracene-2,3-dione?
The canonical SMILES for 5-dodecoxyanthracene-2,3-dione is CCCCCCCCCCCCOc1cccc2cc3c(cc12)=CC(=O)C(=O)C=3.
What is the InChIKey of 5-dodecoxyanthracene-2,3-dione?
The InChIKey is COMGXDKXBKCLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O3/c1-2-3-4-5-6-7-8-9-10-11-15-29-26-14-12-13-20-16-21-18-24(27)25(28)19-22(21)17-23(20)26/h12-14,16-19H,2-11,15H2,1H3.
What are the key properties of 5-dodecoxyanthracene-2,3-dione?
5-dodecoxyanthracene-2,3-dione has a molecular weight of 392.54 g/mol, XLogP of 4.85, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecoxyanthracene-2,3-dione is sourced from PubChem (CID 137441020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).