2-tert-butyl-2,5-diethylhexanedioic acid

C14H26O4 — CID 174961257

IUPAC2-tert-butyl-2,5-diethylhexanedioic acid
SMILESCCC(CCC(CC)(C(=O)O)C(C)(C)C)C(=O)O
InChIInChI=1S/C14H26O4/c1-6-10(11(15)16)8-9-14(7-2,12(17)18)13(3,4)5/h10H,6-9H2,1-5H3,(H,15,16)(H,17,18)
InChIKeyJLMYKLFVTOPDIT-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.40
Rot. Bonds7

About 2-tert-butyl-2,5-diethylhexanedioic acid

2-tert-butyl-2,5-diethylhexanedioic acid (PubChem CID 174961257) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-tert-butyl-2,5-diethylhexanedioic acid.

Molecular Properties

Compound Name2-tert-butyl-2,5-diethylhexanedioic acid
PubChem CID174961257
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name2-tert-butyl-2,5-diethylhexanedioic acid
SMILESCCC(CCC(CC)(C(=O)O)C(C)(C)C)C(=O)O
InChIInChI=1S/C14H26O4/c1-6-10(11(15)16)8-9-14(7-2,12(17)18)13(3,4)5/h10H,6-9H2,1-5H3,(H,15,16)(H,17,18)
InChIKeyJLMYKLFVTOPDIT-UHFFFAOYSA-N
XLogP3.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-ethyl-2,2-dimethylhexanedioic acid
CID 142768859
2-ethyl-5,5-difluorohexanoic acid
CID 126844332
CID 87086045
CID 87086045
ethane;2-ethylbutanoic acid
CID 142229949
CID 123134376
CID 123134376
2-ethylpentanoic acid
CID 158993232
2-ethylpentanoic acid
CID 30020
2-(aminomethyl)-5,5-dimethylheptanoic acid
CID 87760218
magnesium;bis(2-ethylbutanoic acid);hydride
CID 174895693
2-ethylhexanoic acid;palladium(2+)
CID 18629949
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2,5-diethylhexanedioic acid?
The IUPAC name of 2-tert-butyl-2,5-diethylhexanedioic acid (CID 174961257) is 2-tert-butyl-2,5-diethylhexanedioic acid.
What is the SMILES notation for 2-tert-butyl-2,5-diethylhexanedioic acid?
The canonical SMILES for 2-tert-butyl-2,5-diethylhexanedioic acid is CCC(CCC(CC)(C(=O)O)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-tert-butyl-2,5-diethylhexanedioic acid?
The InChIKey is JLMYKLFVTOPDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-6-10(11(15)16)8-9-14(7-2,12(17)18)13(3,4)5/h10H,6-9H2,1-5H3,(H,15,16)(H,17,18).
What are the key properties of 2-tert-butyl-2,5-diethylhexanedioic acid?
2-tert-butyl-2,5-diethylhexanedioic acid has a molecular weight of 258.36 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2,5-diethylhexanedioic acid is sourced from PubChem (CID 174961257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).