2-tert-butyl-2,3-bis(2,2-dimethylpropyl)-3-propan-2-ylbutanedioic acid

C21H40O4 — CID 87291822

IUPAC2-tert-butyl-2,3-bis(2,2-dimethylpropyl)-3-propan-2-ylbutanedioic acid
SMILESCC(C)C(CC(C)(C)C)(C(=O)O)C(CC(C)(C)C)(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H40O4/c1-14(2)20(15(22)23,12-17(3,4)5)21(16(24)25,19(9,10)11)13-18(6,7)8/h14H,12-13H2,1-11H3,(H,22,23)(H,24,25)
InChIKeySOLFOYXZMFDWCQ-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.70
Rot. Bonds6

About 2-tert-butyl-2,3-bis(2,2-dimethylpropyl)-3-propan-2-ylbutanedioic acid

2-tert-butyl-2,3-bis(2,2-dimethylpropyl)-3-propan-2-ylbutanedioic acid (PubChem CID 87291822) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 2-tert-butyl-2,3-bis(2,2-dimethylpropyl)-3-propan-2-ylbutanedioic acid.

Molecular Properties

Compound Name2-tert-butyl-2,3-bis(2,2-dimethylpropyl)-3-propan-2-ylbutanedioic acid
PubChem CID87291822
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name2-tert-butyl-2,3-bis(2,2-dimethylpropyl)-3-propan-2-ylbutanedioic acid
SMILESCC(C)C(CC(C)(C)C)(C(=O)O)C(CC(C)(C)C)(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H40O4/c1-14(2)20(15(22)23,12-17(3,4)5)21(16(24)25,19(9,10)11)13-18(6,7)8/h14H,12-13H2,1-11H3,(H,22,23)(H,24,25)
InChIKeySOLFOYXZMFDWCQ-UHFFFAOYSA-N
XLogP5.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-ditert-butyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 118610937
2-(methoxymethyl)-3,3-dimethyl-2-propan-2-ylbutanoic acid
CID 141336269
2-tert-butyl-3-methyl-2-propylbutanedioic acid
CID 88879853
3-hydroxy-4,4-dimethyl-3-propan-2-ylpentanoic acid
CID 83697497
2-tert-butyl-2-ethyl-4,4-dimethylpentanoic acid
CID 123370825
(5S)-2,2-ditert-butyl-5-dimethylsilyloxyhexanoic acid
CID 123871639
(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123364533
2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123494424
sodium;ethane-1,1,1-tricarboxylic acid;hydride
CID 174341245
2-butyl-2-tert-butyl-3-methylbutanedioic acid
CID 22666972
2,3,3,5,5-pentamethylhexaneperoxoic acid
CID 88592568
2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid
CID 118042012

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2,3-bis(2,2-dimethylpropyl)-3-propan-2-ylbutanedioic acid?
The IUPAC name of 2-tert-butyl-2,3-bis(2,2-dimethylpropyl)-3-propan-2-ylbutanedioic acid (CID 87291822) is 2-tert-butyl-2,3-bis(2,2-dimethylpropyl)-3-propan-2-ylbutanedioic acid.
What is the SMILES notation for 2-tert-butyl-2,3-bis(2,2-dimethylpropyl)-3-propan-2-ylbutanedioic acid?
The canonical SMILES for 2-tert-butyl-2,3-bis(2,2-dimethylpropyl)-3-propan-2-ylbutanedioic acid is CC(C)C(CC(C)(C)C)(C(=O)O)C(CC(C)(C)C)(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-2,3-bis(2,2-dimethylpropyl)-3-propan-2-ylbutanedioic acid?
The InChIKey is SOLFOYXZMFDWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-14(2)20(15(22)23,12-17(3,4)5)21(16(24)25,19(9,10)11)13-18(6,7)8/h14H,12-13H2,1-11H3,(H,22,23)(H,24,25).
What are the key properties of 2-tert-butyl-2,3-bis(2,2-dimethylpropyl)-3-propan-2-ylbutanedioic acid?
2-tert-butyl-2,3-bis(2,2-dimethylpropyl)-3-propan-2-ylbutanedioic acid has a molecular weight of 356.55 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2,3-bis(2,2-dimethylpropyl)-3-propan-2-ylbutanedioic acid is sourced from PubChem (CID 87291822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).