2-butyl-2-tert-butyl-3-methylbutanedioic acid

C13H24O4 — CID 22666972

IUPAC2-butyl-2-tert-butyl-3-methylbutanedioic acid
SMILESCCCCC(C(=O)O)(C(C)C(=O)O)C(C)(C)C
InChIInChI=1S/C13H24O4/c1-6-7-8-13(11(16)17,12(3,4)5)9(2)10(14)15/h9H,6-8H2,1-5H3,(H,14,15)(H,16,17)
InChIKeyRCXOTZZWPAOMKH-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.01
Rot. Bonds6

About 2-butyl-2-tert-butyl-3-methylbutanedioic acid

2-butyl-2-tert-butyl-3-methylbutanedioic acid (PubChem CID 22666972) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-butyl-2-tert-butyl-3-methylbutanedioic acid.

Molecular Properties

Compound Name2-butyl-2-tert-butyl-3-methylbutanedioic acid
PubChem CID22666972
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name2-butyl-2-tert-butyl-3-methylbutanedioic acid
SMILESCCCCC(C(=O)O)(C(C)C(=O)O)C(C)(C)C
InChIInChI=1S/C13H24O4/c1-6-7-8-13(11(16)17,12(3,4)5)9(2)10(14)15/h9H,6-8H2,1-5H3,(H,14,15)(H,16,17)
InChIKeyRCXOTZZWPAOMKH-UHFFFAOYSA-N
XLogP3.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-3-methyl-2-propylbutanedioic acid
CID 88879853
3,3-ditert-butyl-2-methylheptanoic acid
CID 175018347
2,2-dimethylhexane;2-methylpropanoic acid
CID 159057066
2,2-dimethylhexane;ethanol;2-methylpropanoic acid
CID 175103669
2-butyl-2-methylhexanoic acid
CID 15930803
3-hydroxy-2,3-dimethylhexanoic acid
CID 14452464
2,2-dimethylhexanoic acid;hydrochloride
CID 87873074
2,4-dimethyl-3,3,4-tripropylheptanoic acid
CID 89380229
barium(2+);2-butyl-2-tert-butylpropanedioic acid;hydride
CID 174967597
2-hydroxy-2-propan-2-ylhexanoic acid
CID 22743973
4-butyl-5-methylnonane-1,3,4,5-tetracarboxylic acid
CID 139887918
pentane-1,1,1-tricarboxylic acid
CID 19386814

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-tert-butyl-3-methylbutanedioic acid?
The IUPAC name of 2-butyl-2-tert-butyl-3-methylbutanedioic acid (CID 22666972) is 2-butyl-2-tert-butyl-3-methylbutanedioic acid.
What is the SMILES notation for 2-butyl-2-tert-butyl-3-methylbutanedioic acid?
The canonical SMILES for 2-butyl-2-tert-butyl-3-methylbutanedioic acid is CCCCC(C(=O)O)(C(C)C(=O)O)C(C)(C)C.
What is the InChIKey of 2-butyl-2-tert-butyl-3-methylbutanedioic acid?
The InChIKey is RCXOTZZWPAOMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-7-8-13(11(16)17,12(3,4)5)9(2)10(14)15/h9H,6-8H2,1-5H3,(H,14,15)(H,16,17).
What are the key properties of 2-butyl-2-tert-butyl-3-methylbutanedioic acid?
2-butyl-2-tert-butyl-3-methylbutanedioic acid has a molecular weight of 244.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-tert-butyl-3-methylbutanedioic acid is sourced from PubChem (CID 22666972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).