4-[bis(2,2,5,5-tetramethylhexyl)amino]-4-oxobutanoic acid

C24H47NO3 — CID 118617593

IUPAC4-[bis(2,2,5,5-tetramethylhexyl)amino]-4-oxobutanoic acid
SMILESCC(C)(C)CCC(C)(C)CN(CC(C)(C)CCC(C)(C)C)C(=O)CCC(=O)O
InChIInChI=1S/C24H47NO3/c1-21(2,3)13-15-23(7,8)17-25(19(26)11-12-20(27)28)18-24(9,10)16-14-22(4,5)6/h11-18H2,1-10H3,(H,27,28)
InChIKeyWCHBNXRBPVCCDB-UHFFFAOYSA-N
MW397.64 g/mol
LogP6.38
Rot. Bonds11

About 4-[bis(2,2,5,5-tetramethylhexyl)amino]-4-oxobutanoic acid

4-[bis(2,2,5,5-tetramethylhexyl)amino]-4-oxobutanoic acid (PubChem CID 118617593) has the molecular formula C24H47NO3 and a molecular weight of 397.64 g/mol. Its IUPAC name is 4-[bis(2,2,5,5-tetramethylhexyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[bis(2,2,5,5-tetramethylhexyl)amino]-4-oxobutanoic acid
PubChem CID118617593
Molecular FormulaC24H47NO3
Molecular Weight397.64 g/mol
Exact Mass397.36
IUPAC Name4-[bis(2,2,5,5-tetramethylhexyl)amino]-4-oxobutanoic acid
SMILESCC(C)(C)CCC(C)(C)CN(CC(C)(C)CCC(C)(C)C)C(=O)CCC(=O)O
InChIInChI=1S/C24H47NO3/c1-21(2,3)13-15-23(7,8)17-25(19(26)11-12-20(27)28)18-24(9,10)16-14-22(4,5)6/h11-18H2,1-10H3,(H,27,28)
InChIKeyWCHBNXRBPVCCDB-UHFFFAOYSA-N
XLogP6.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.64
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(2,2,5,5-tetramethylhexyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[bis(2,2,5,5-tetramethylhexyl)amino]-4-oxobutanoic acid (CID 118617593) is 4-[bis(2,2,5,5-tetramethylhexyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[bis(2,2,5,5-tetramethylhexyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[bis(2,2,5,5-tetramethylhexyl)amino]-4-oxobutanoic acid is CC(C)(C)CCC(C)(C)CN(CC(C)(C)CCC(C)(C)C)C(=O)CCC(=O)O.
What is the InChIKey of 4-[bis(2,2,5,5-tetramethylhexyl)amino]-4-oxobutanoic acid?
The InChIKey is WCHBNXRBPVCCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO3/c1-21(2,3)13-15-23(7,8)17-25(19(26)11-12-20(27)28)18-24(9,10)16-14-22(4,5)6/h11-18H2,1-10H3,(H,27,28).
What are the key properties of 4-[bis(2,2,5,5-tetramethylhexyl)amino]-4-oxobutanoic acid?
4-[bis(2,2,5,5-tetramethylhexyl)amino]-4-oxobutanoic acid has a molecular weight of 397.64 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2,2,5,5-tetramethylhexyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 118617593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).