2,11-dibutyl-2,11-dimethyldodecanedioic acid

C22H42O4 — CID 3069699

IUPAC2,11-dibutyl-2,11-dimethyldodecanedioic acid
SMILESCCCCC(C)(CCCCCCCCC(C)(CCCC)C(=O)O)C(=O)O
InChIInChI=1S/C22H42O4/c1-5-7-15-21(3,19(23)24)17-13-11-9-10-12-14-18-22(4,20(25)26)16-8-6-2/h5-18H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyCSCOLALJGMTRIS-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.67
Rot. Bonds17

About 2,11-dibutyl-2,11-dimethyldodecanedioic acid

2,11-dibutyl-2,11-dimethyldodecanedioic acid (PubChem CID 3069699) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 2,11-dibutyl-2,11-dimethyldodecanedioic acid.

Molecular Properties

Compound Name2,11-dibutyl-2,11-dimethyldodecanedioic acid
PubChem CID3069699
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name2,11-dibutyl-2,11-dimethyldodecanedioic acid
SMILESCCCCC(C)(CCCCCCCCC(C)(CCCC)C(=O)O)C(=O)O
InChIInChI=1S/C22H42O4/c1-5-7-15-21(3,19(23)24)17-13-11-9-10-12-14-18-22(4,20(25)26)16-8-6-2/h5-18H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyCSCOLALJGMTRIS-UHFFFAOYSA-N
XLogP6.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.67
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 2,11-dibutyl-2,11-dimethyldodecanedioic acid?
The IUPAC name of 2,11-dibutyl-2,11-dimethyldodecanedioic acid (CID 3069699) is 2,11-dibutyl-2,11-dimethyldodecanedioic acid.
What is the SMILES notation for 2,11-dibutyl-2,11-dimethyldodecanedioic acid?
The canonical SMILES for 2,11-dibutyl-2,11-dimethyldodecanedioic acid is CCCCC(C)(CCCCCCCCC(C)(CCCC)C(=O)O)C(=O)O.
What is the InChIKey of 2,11-dibutyl-2,11-dimethyldodecanedioic acid?
The InChIKey is CSCOLALJGMTRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-5-7-15-21(3,19(23)24)17-13-11-9-10-12-14-18-22(4,20(25)26)16-8-6-2/h5-18H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 2,11-dibutyl-2,11-dimethyldodecanedioic acid?
2,11-dibutyl-2,11-dimethyldodecanedioic acid has a molecular weight of 370.57 g/mol, XLogP of 6.67, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-dibutyl-2,11-dimethyldodecanedioic acid is sourced from PubChem (CID 3069699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).