9-(4,8-dimethylnonyl)-9-(3,7-dimethyloctyl)fluorene-2,7-dicarboxylic acid

C36H52O4 — CID 142837471

IUPAC9-(4,8-dimethylnonyl)-9-(3,7-dimethyloctyl)fluorene-2,7-dicarboxylic acid
SMILESCC(C)CCCC(C)CCCC1(CCC(C)CCCC(C)C)c2cc(C(=O)O)ccc2-c2ccc(C(=O)O)cc21
InChIInChI=1S/C36H52O4/c1-24(2)10-7-12-26(5)14-9-20-36(21-19-27(6)13-8-11-25(3)4)32-22-28(34(37)38)15-17-30(32)31-18-16-29(35(39)40)23-33(31)36/h15-18,22-27H,7-14,19-21H2,1-6H3,(H,37,38)(H,39,40)
InChIKeyTUBHBNRCUHMXQF-UHFFFAOYSA-N
MW548.81 g/mol
LogP10.22
Rot. Bonds17

About 9-(4,8-dimethylnonyl)-9-(3,7-dimethyloctyl)fluorene-2,7-dicarboxylic acid

9-(4,8-dimethylnonyl)-9-(3,7-dimethyloctyl)fluorene-2,7-dicarboxylic acid (PubChem CID 142837471) has the molecular formula C36H52O4 and a molecular weight of 548.81 g/mol. Its IUPAC name is 9-(4,8-dimethylnonyl)-9-(3,7-dimethyloctyl)fluorene-2,7-dicarboxylic acid.

Molecular Properties

Compound Name9-(4,8-dimethylnonyl)-9-(3,7-dimethyloctyl)fluorene-2,7-dicarboxylic acid
PubChem CID142837471
Molecular FormulaC36H52O4
Molecular Weight548.81 g/mol
Exact Mass548.39
IUPAC Name9-(4,8-dimethylnonyl)-9-(3,7-dimethyloctyl)fluorene-2,7-dicarboxylic acid
SMILESCC(C)CCCC(C)CCCC1(CCC(C)CCCC(C)C)c2cc(C(=O)O)ccc2-c2ccc(C(=O)O)cc21
InChIInChI=1S/C36H52O4/c1-24(2)10-7-12-26(5)14-9-20-36(21-19-27(6)13-8-11-25(3)4)32-22-28(34(37)38)15-17-30(32)31-18-16-29(35(39)40)23-33(31)36/h15-18,22-27H,7-14,19-21H2,1-6H3,(H,37,38)(H,39,40)
InChIKeyTUBHBNRCUHMXQF-UHFFFAOYSA-N
XLogP10.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 510.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(4,8-dimethylnonyl)-9-(3,7-dimethyloctyl)fluorene-2,7-dicarboxylic acid?
The IUPAC name of 9-(4,8-dimethylnonyl)-9-(3,7-dimethyloctyl)fluorene-2,7-dicarboxylic acid (CID 142837471) is 9-(4,8-dimethylnonyl)-9-(3,7-dimethyloctyl)fluorene-2,7-dicarboxylic acid.
What is the SMILES notation for 9-(4,8-dimethylnonyl)-9-(3,7-dimethyloctyl)fluorene-2,7-dicarboxylic acid?
The canonical SMILES for 9-(4,8-dimethylnonyl)-9-(3,7-dimethyloctyl)fluorene-2,7-dicarboxylic acid is CC(C)CCCC(C)CCCC1(CCC(C)CCCC(C)C)c2cc(C(=O)O)ccc2-c2ccc(C(=O)O)cc21.
What is the InChIKey of 9-(4,8-dimethylnonyl)-9-(3,7-dimethyloctyl)fluorene-2,7-dicarboxylic acid?
The InChIKey is TUBHBNRCUHMXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52O4/c1-24(2)10-7-12-26(5)14-9-20-36(21-19-27(6)13-8-11-25(3)4)32-22-28(34(37)38)15-17-30(32)31-18-16-29(35(39)40)23-33(31)36/h15-18,22-27H,7-14,19-21H2,1-6H3,(H,37,38)(H,39,40).
What are the key properties of 9-(4,8-dimethylnonyl)-9-(3,7-dimethyloctyl)fluorene-2,7-dicarboxylic acid?
9-(4,8-dimethylnonyl)-9-(3,7-dimethyloctyl)fluorene-2,7-dicarboxylic acid has a molecular weight of 548.81 g/mol, XLogP of 10.22, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,8-dimethylnonyl)-9-(3,7-dimethyloctyl)fluorene-2,7-dicarboxylic acid is sourced from PubChem (CID 142837471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).