1,3-dibutyl-2,7-di(propan-2-yl)fluorene-9,9-dicarboxylic acid

C29H38O4 — CID 142731402

IUPAC1,3-dibutyl-2,7-di(propan-2-yl)fluorene-9,9-dicarboxylic acid
SMILESCCCCc1cc2c(c(CCCC)c1C(C)C)C(C(=O)O)(C(=O)O)c1cc(C(C)C)ccc1-2
InChIInChI=1S/C29H38O4/c1-7-9-11-20-15-23-21-14-13-19(17(3)4)16-24(21)29(27(30)31,28(32)33)26(23)22(12-10-8-2)25(20)18(5)6/h13-18H,7-12H2,1-6H3,(H,30,31)(H,32,33)
InChIKeyKWXXKHTXZLQNAL-UHFFFAOYSA-N
MW450.62 g/mol
LogP7.05
Rot. Bonds10

About 1,3-dibutyl-2,7-di(propan-2-yl)fluorene-9,9-dicarboxylic acid

1,3-dibutyl-2,7-di(propan-2-yl)fluorene-9,9-dicarboxylic acid (PubChem CID 142731402) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is 1,3-dibutyl-2,7-di(propan-2-yl)fluorene-9,9-dicarboxylic acid.

Molecular Properties

Compound Name1,3-dibutyl-2,7-di(propan-2-yl)fluorene-9,9-dicarboxylic acid
PubChem CID142731402
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Name1,3-dibutyl-2,7-di(propan-2-yl)fluorene-9,9-dicarboxylic acid
SMILESCCCCc1cc2c(c(CCCC)c1C(C)C)C(C(=O)O)(C(=O)O)c1cc(C(C)C)ccc1-2
InChIInChI=1S/C29H38O4/c1-7-9-11-20-15-23-21-14-13-19(17(3)4)16-24(21)29(27(30)31,28(32)33)26(23)22(12-10-8-2)25(20)18(5)6/h13-18H,7-12H2,1-6H3,(H,30,31)(H,32,33)
InChIKeyKWXXKHTXZLQNAL-UHFFFAOYSA-N
XLogP7.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 57.05
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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Related Compounds

9,9-dibutyl-2,7-di(propan-2-yl)fluorene
CID 153392949
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CID 151329532
1-butyl-3-methyl-2-propan-2-ylbenzene
CID 123934054
3-(1-methyl-7-propan-2-ylazulen-4-yl)propyl pentanoate
CID 71341676
2-pentadecyl-5-propan-2-yl-1-tetradecylazulene
CID 19815745
2-(2-heptyl-4-propan-2-ylphenyl)phenol
CID 152650240
2-butyl-5-propan-2-ylbenzenesulfonamide
CID 142683434
4-(2-hydroxy-5-propan-2-ylphenyl)butanoic acid
CID 83890595
butyl 3,4,5-tributyl-2-propan-2-ylbenzoate
CID 175035934
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
9,9-bis(2-butyl-3-methylphenyl)-2,7-dimethylfluorene
CID 157347583
2-[1-(2-hydroxy-5-propan-2-ylphenyl)cyclopropyl]acetic acid
CID 84796918

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-2,7-di(propan-2-yl)fluorene-9,9-dicarboxylic acid?
The IUPAC name of 1,3-dibutyl-2,7-di(propan-2-yl)fluorene-9,9-dicarboxylic acid (CID 142731402) is 1,3-dibutyl-2,7-di(propan-2-yl)fluorene-9,9-dicarboxylic acid.
What is the SMILES notation for 1,3-dibutyl-2,7-di(propan-2-yl)fluorene-9,9-dicarboxylic acid?
The canonical SMILES for 1,3-dibutyl-2,7-di(propan-2-yl)fluorene-9,9-dicarboxylic acid is CCCCc1cc2c(c(CCCC)c1C(C)C)C(C(=O)O)(C(=O)O)c1cc(C(C)C)ccc1-2.
What is the InChIKey of 1,3-dibutyl-2,7-di(propan-2-yl)fluorene-9,9-dicarboxylic acid?
The InChIKey is KWXXKHTXZLQNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O4/c1-7-9-11-20-15-23-21-14-13-19(17(3)4)16-24(21)29(27(30)31,28(32)33)26(23)22(12-10-8-2)25(20)18(5)6/h13-18H,7-12H2,1-6H3,(H,30,31)(H,32,33).
What are the key properties of 1,3-dibutyl-2,7-di(propan-2-yl)fluorene-9,9-dicarboxylic acid?
1,3-dibutyl-2,7-di(propan-2-yl)fluorene-9,9-dicarboxylic acid has a molecular weight of 450.62 g/mol, XLogP of 7.05, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-2,7-di(propan-2-yl)fluorene-9,9-dicarboxylic acid is sourced from PubChem (CID 142731402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).