3,6-bis(prop-1-ynyl)fluorene-9,9-dicarboxylic acid

C21H14O4 — CID 138687154

IUPAC3,6-bis(prop-1-ynyl)fluorene-9,9-dicarboxylic acid
SMILESCC#Cc1ccc2c(c1)-c1cc(C#CC)ccc1C2(C(=O)O)C(=O)O
InChIInChI=1S/C21H14O4/c1-3-5-13-7-9-17-15(11-13)16-12-14(6-4-2)8-10-18(16)21(17,19(22)23)20(24)25/h7-12H,1-2H3,(H,22,23)(H,24,25)
InChIKeyTURSCUDEPQUVHE-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.87
Rot. Bonds2

About 3,6-bis(prop-1-ynyl)fluorene-9,9-dicarboxylic acid

3,6-bis(prop-1-ynyl)fluorene-9,9-dicarboxylic acid (PubChem CID 138687154) has the molecular formula C21H14O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3,6-bis(prop-1-ynyl)fluorene-9,9-dicarboxylic acid.

Molecular Properties

Compound Name3,6-bis(prop-1-ynyl)fluorene-9,9-dicarboxylic acid
PubChem CID138687154
Molecular FormulaC21H14O4
Molecular Weight330.34 g/mol
Exact Mass330.09
IUPAC Name3,6-bis(prop-1-ynyl)fluorene-9,9-dicarboxylic acid
SMILESCC#Cc1ccc2c(c1)-c1cc(C#CC)ccc1C2(C(=O)O)C(=O)O
InChIInChI=1S/C21H14O4/c1-3-5-13-7-9-17-15(11-13)16-12-14(6-4-2)8-10-18(16)21(17,19(22)23)20(24)25/h7-12H,1-2H3,(H,22,23)(H,24,25)
InChIKeyTURSCUDEPQUVHE-UHFFFAOYSA-N
XLogP2.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(prop-1-ynyl)fluorene-9,9-dicarboxylic acid?
The IUPAC name of 3,6-bis(prop-1-ynyl)fluorene-9,9-dicarboxylic acid (CID 138687154) is 3,6-bis(prop-1-ynyl)fluorene-9,9-dicarboxylic acid.
What is the SMILES notation for 3,6-bis(prop-1-ynyl)fluorene-9,9-dicarboxylic acid?
The canonical SMILES for 3,6-bis(prop-1-ynyl)fluorene-9,9-dicarboxylic acid is CC#Cc1ccc2c(c1)-c1cc(C#CC)ccc1C2(C(=O)O)C(=O)O.
What is the InChIKey of 3,6-bis(prop-1-ynyl)fluorene-9,9-dicarboxylic acid?
The InChIKey is TURSCUDEPQUVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O4/c1-3-5-13-7-9-17-15(11-13)16-12-14(6-4-2)8-10-18(16)21(17,19(22)23)20(24)25/h7-12H,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 3,6-bis(prop-1-ynyl)fluorene-9,9-dicarboxylic acid?
3,6-bis(prop-1-ynyl)fluorene-9,9-dicarboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(prop-1-ynyl)fluorene-9,9-dicarboxylic acid is sourced from PubChem (CID 138687154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).