1,2-diethyl-3-formylfluorene-9,9-dicarboxylic acid

C20H18O5 — CID 142731377

IUPAC1,2-diethyl-3-formylfluorene-9,9-dicarboxylic acid
SMILESCCc1c(C=O)cc2c(c1CC)C(C(=O)O)(C(=O)O)c1ccccc1-2
InChIInChI=1S/C20H18O5/c1-3-12-11(10-21)9-15-14-7-5-6-8-16(14)20(18(22)23,19(24)25)17(15)13(12)4-2/h5-10H,3-4H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyLOFMXTCTVDZOHR-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.06
Rot. Bonds5

About 1,2-diethyl-3-formylfluorene-9,9-dicarboxylic acid

1,2-diethyl-3-formylfluorene-9,9-dicarboxylic acid (PubChem CID 142731377) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 1,2-diethyl-3-formylfluorene-9,9-dicarboxylic acid.

Molecular Properties

Compound Name1,2-diethyl-3-formylfluorene-9,9-dicarboxylic acid
PubChem CID142731377
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name1,2-diethyl-3-formylfluorene-9,9-dicarboxylic acid
SMILESCCc1c(C=O)cc2c(c1CC)C(C(=O)O)(C(=O)O)c1ccccc1-2
InChIInChI=1S/C20H18O5/c1-3-12-11(10-21)9-15-14-7-5-6-8-16(14)20(18(22)23,19(24)25)17(15)13(12)4-2/h5-10H,3-4H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyLOFMXTCTVDZOHR-UHFFFAOYSA-N
XLogP3.06
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1,2-diethyl-3-formylfluorene-9,9-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-3-formylfluorene-9,9-dicarboxylic acid?
The IUPAC name of 1,2-diethyl-3-formylfluorene-9,9-dicarboxylic acid (CID 142731377) is 1,2-diethyl-3-formylfluorene-9,9-dicarboxylic acid.
What is the SMILES notation for 1,2-diethyl-3-formylfluorene-9,9-dicarboxylic acid?
The canonical SMILES for 1,2-diethyl-3-formylfluorene-9,9-dicarboxylic acid is CCc1c(C=O)cc2c(c1CC)C(C(=O)O)(C(=O)O)c1ccccc1-2.
What is the InChIKey of 1,2-diethyl-3-formylfluorene-9,9-dicarboxylic acid?
The InChIKey is LOFMXTCTVDZOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-3-12-11(10-21)9-15-14-7-5-6-8-16(14)20(18(22)23,19(24)25)17(15)13(12)4-2/h5-10H,3-4H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 1,2-diethyl-3-formylfluorene-9,9-dicarboxylic acid?
1,2-diethyl-3-formylfluorene-9,9-dicarboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-3-formylfluorene-9,9-dicarboxylic acid is sourced from PubChem (CID 142731377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).