2,9-dibutyl-2,9-dimethyldecanedioic acid

C20H38O4 — CID 3069695

IUPAC2,9-dibutyl-2,9-dimethyldecanedioic acid
SMILESCCCCC(C)(CCCCCCC(C)(CCCC)C(=O)O)C(=O)O
InChIInChI=1S/C20H38O4/c1-5-7-13-19(3,17(21)22)15-11-9-10-12-16-20(4,18(23)24)14-8-6-2/h5-16H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyCCOJGVDLLKCGCI-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.89
Rot. Bonds15

About 2,9-dibutyl-2,9-dimethyldecanedioic acid

2,9-dibutyl-2,9-dimethyldecanedioic acid (PubChem CID 3069695) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2,9-dibutyl-2,9-dimethyldecanedioic acid.

Molecular Properties

Compound Name2,9-dibutyl-2,9-dimethyldecanedioic acid
PubChem CID3069695
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name2,9-dibutyl-2,9-dimethyldecanedioic acid
SMILESCCCCC(C)(CCCCCCC(C)(CCCC)C(=O)O)C(=O)O
InChIInChI=1S/C20H38O4/c1-5-7-13-19(3,17(21)22)15-11-9-10-12-16-20(4,18(23)24)14-8-6-2/h5-16H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyCCOJGVDLLKCGCI-UHFFFAOYSA-N
XLogP5.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,9-dibutyl-2,9-dimethyldecanedioic acid?
The IUPAC name of 2,9-dibutyl-2,9-dimethyldecanedioic acid (CID 3069695) is 2,9-dibutyl-2,9-dimethyldecanedioic acid.
What is the SMILES notation for 2,9-dibutyl-2,9-dimethyldecanedioic acid?
The canonical SMILES for 2,9-dibutyl-2,9-dimethyldecanedioic acid is CCCCC(C)(CCCCCCC(C)(CCCC)C(=O)O)C(=O)O.
What is the InChIKey of 2,9-dibutyl-2,9-dimethyldecanedioic acid?
The InChIKey is CCOJGVDLLKCGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-5-7-13-19(3,17(21)22)15-11-9-10-12-16-20(4,18(23)24)14-8-6-2/h5-16H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 2,9-dibutyl-2,9-dimethyldecanedioic acid?
2,9-dibutyl-2,9-dimethyldecanedioic acid has a molecular weight of 342.52 g/mol, XLogP of 5.89, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dibutyl-2,9-dimethyldecanedioic acid is sourced from PubChem (CID 3069695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).