3,6-ditert-butyl-1,2-diethylfluorene-9,9-dicarboxylic acid

C27H34O4 — CID 142731416

IUPAC3,6-ditert-butyl-1,2-diethylfluorene-9,9-dicarboxylic acid
SMILESCCc1c(C(C)(C)C)cc2c(c1CC)C(C(=O)O)(C(=O)O)c1ccc(C(C)(C)C)cc1-2
InChIInChI=1S/C27H34O4/c1-9-16-17(10-2)22-19(14-21(16)26(6,7)8)18-13-15(25(3,4)5)11-12-20(18)27(22,23(28)29)24(30)31/h11-14H,9-10H2,1-8H3,(H,28,29)(H,30,31)
InChIKeyAPXKFROJLPAJAH-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.84
Rot. Bonds4

About 3,6-ditert-butyl-1,2-diethylfluorene-9,9-dicarboxylic acid

3,6-ditert-butyl-1,2-diethylfluorene-9,9-dicarboxylic acid (PubChem CID 142731416) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is 3,6-ditert-butyl-1,2-diethylfluorene-9,9-dicarboxylic acid.

Molecular Properties

Compound Name3,6-ditert-butyl-1,2-diethylfluorene-9,9-dicarboxylic acid
PubChem CID142731416
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name3,6-ditert-butyl-1,2-diethylfluorene-9,9-dicarboxylic acid
SMILESCCc1c(C(C)(C)C)cc2c(c1CC)C(C(=O)O)(C(=O)O)c1ccc(C(C)(C)C)cc1-2
InChIInChI=1S/C27H34O4/c1-9-16-17(10-2)22-19(14-21(16)26(6,7)8)18-13-15(25(3,4)5)11-12-20(18)27(22,23(28)29)24(30)31/h11-14H,9-10H2,1-8H3,(H,28,29)(H,30,31)
InChIKeyAPXKFROJLPAJAH-UHFFFAOYSA-N
XLogP5.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1,2-diethylfluorene-9,9-dicarboxylic acid?
The IUPAC name of 3,6-ditert-butyl-1,2-diethylfluorene-9,9-dicarboxylic acid (CID 142731416) is 3,6-ditert-butyl-1,2-diethylfluorene-9,9-dicarboxylic acid.
What is the SMILES notation for 3,6-ditert-butyl-1,2-diethylfluorene-9,9-dicarboxylic acid?
The canonical SMILES for 3,6-ditert-butyl-1,2-diethylfluorene-9,9-dicarboxylic acid is CCc1c(C(C)(C)C)cc2c(c1CC)C(C(=O)O)(C(=O)O)c1ccc(C(C)(C)C)cc1-2.
What is the InChIKey of 3,6-ditert-butyl-1,2-diethylfluorene-9,9-dicarboxylic acid?
The InChIKey is APXKFROJLPAJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O4/c1-9-16-17(10-2)22-19(14-21(16)26(6,7)8)18-13-15(25(3,4)5)11-12-20(18)27(22,23(28)29)24(30)31/h11-14H,9-10H2,1-8H3,(H,28,29)(H,30,31).
What are the key properties of 3,6-ditert-butyl-1,2-diethylfluorene-9,9-dicarboxylic acid?
3,6-ditert-butyl-1,2-diethylfluorene-9,9-dicarboxylic acid has a molecular weight of 422.57 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1,2-diethylfluorene-9,9-dicarboxylic acid is sourced from PubChem (CID 142731416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).