3-tert-butyl-2,2-diethylhexanedioic acid

C14H26O4 — CID 175491326

IUPAC3-tert-butyl-2,2-diethylhexanedioic acid
SMILESCCC(CC)(C(=O)O)C(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C14H26O4/c1-6-14(7-2,12(17)18)10(13(3,4)5)8-9-11(15)16/h10H,6-9H2,1-5H3,(H,15,16)(H,17,18)
InChIKeyGTWZGQWBLAPDBQ-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.40
Rot. Bonds7

About 3-tert-butyl-2,2-diethylhexanedioic acid

3-tert-butyl-2,2-diethylhexanedioic acid (PubChem CID 175491326) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-tert-butyl-2,2-diethylhexanedioic acid.

Molecular Properties

Compound Name3-tert-butyl-2,2-diethylhexanedioic acid
PubChem CID175491326
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name3-tert-butyl-2,2-diethylhexanedioic acid
SMILESCCC(CC)(C(=O)O)C(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C14H26O4/c1-6-14(7-2,12(17)18)10(13(3,4)5)8-9-11(15)16/h10H,6-9H2,1-5H3,(H,15,16)(H,17,18)
InChIKeyGTWZGQWBLAPDBQ-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

2,3-dibutyl-2-ethylhexadecanedioic acid
CID 174745353
2-ethyl-2,3-bis(2-methylpropyl)hexadecanedioic acid
CID 174745369
4-acetyl-5,5-dimethylhexanoic acid
CID 163730039
2,2-diethyl-3-sulfanylbutanoic acid
CID 88842800
azane;2,2,3-trimethylhexanedioic acid
CID 175059163
2,2,4-triethyl-3-hydroxy-4-methylpentanedioic acid
CID 154981818
3-methyl-2,2-dioctylhexanedioic acid
CID 135359147
4-tert-butylundecanoic acid
CID 175010843
2-(hydroxymethyl)-2,3-dimethylhexanedioic acid
CID 91573436
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
3-butyl-2,2-dioctyldecanedioic acid
CID 91189239
5-methylhexane-1,3,5-tricarboxylic acid
CID 167346371

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,2-diethylhexanedioic acid?
The IUPAC name of 3-tert-butyl-2,2-diethylhexanedioic acid (CID 175491326) is 3-tert-butyl-2,2-diethylhexanedioic acid.
What is the SMILES notation for 3-tert-butyl-2,2-diethylhexanedioic acid?
The canonical SMILES for 3-tert-butyl-2,2-diethylhexanedioic acid is CCC(CC)(C(=O)O)C(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2,2-diethylhexanedioic acid?
The InChIKey is GTWZGQWBLAPDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-6-14(7-2,12(17)18)10(13(3,4)5)8-9-11(15)16/h10H,6-9H2,1-5H3,(H,15,16)(H,17,18).
What are the key properties of 3-tert-butyl-2,2-diethylhexanedioic acid?
3-tert-butyl-2,2-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 3-tert-butyl-2,2-diethylhexanedioic acid is sourced from PubChem (CID 175491326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).