2,9-diethyl-2,9-dimethyldecanedioic acid

C16H30O4 — CID 3069693

IUPAC2,9-diethyl-2,9-dimethyldecanedioic acid
SMILESCCC(C)(CCCCCCC(C)(CC)C(=O)O)C(=O)O
InChIInChI=1S/C16H30O4/c1-5-15(3,13(17)18)11-9-7-8-10-12-16(4,6-2)14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyLXRXTKJTPPFGFN-UHFFFAOYSA-N
MW286.41 g/mol
LogP4.33
Rot. Bonds11

About 2,9-diethyl-2,9-dimethyldecanedioic acid

2,9-diethyl-2,9-dimethyldecanedioic acid (PubChem CID 3069693) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 2,9-diethyl-2,9-dimethyldecanedioic acid.

Molecular Properties

Compound Name2,9-diethyl-2,9-dimethyldecanedioic acid
PubChem CID3069693
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name2,9-diethyl-2,9-dimethyldecanedioic acid
SMILESCCC(C)(CCCCCCC(C)(CC)C(=O)O)C(=O)O
InChIInChI=1S/C16H30O4/c1-5-15(3,13(17)18)11-9-7-8-10-12-16(4,6-2)14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyLXRXTKJTPPFGFN-UHFFFAOYSA-N
XLogP4.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.33
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-diethyl-2,9-dimethyldecanedioic acid?
The IUPAC name of 2,9-diethyl-2,9-dimethyldecanedioic acid (CID 3069693) is 2,9-diethyl-2,9-dimethyldecanedioic acid.
What is the SMILES notation for 2,9-diethyl-2,9-dimethyldecanedioic acid?
The canonical SMILES for 2,9-diethyl-2,9-dimethyldecanedioic acid is CCC(C)(CCCCCCC(C)(CC)C(=O)O)C(=O)O.
What is the InChIKey of 2,9-diethyl-2,9-dimethyldecanedioic acid?
The InChIKey is LXRXTKJTPPFGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-5-15(3,13(17)18)11-9-7-8-10-12-16(4,6-2)14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2,9-diethyl-2,9-dimethyldecanedioic acid?
2,9-diethyl-2,9-dimethyldecanedioic acid has a molecular weight of 286.41 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-diethyl-2,9-dimethyldecanedioic acid is sourced from PubChem (CID 3069693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).