4-[methyl(3,7,11,15-tetramethylhexadecyl)amino]-4-oxobutanoic acid

C25H49NO3 — CID 59900011

IUPAC4-[methyl(3,7,11,15-tetramethylhexadecyl)amino]-4-oxobutanoic acid
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCN(C)C(=O)CCC(=O)O
InChIInChI=1S/C25H49NO3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)18-19-26(6)24(27)16-17-25(28)29/h20-23H,7-19H2,1-6H3,(H,28,29)
InChIKeyKKHKUMCODKWTKZ-UHFFFAOYSA-N
MW411.67 g/mol
LogP6.77
Rot. Bonds18

About 4-[methyl(3,7,11,15-tetramethylhexadecyl)amino]-4-oxobutanoic acid

4-[methyl(3,7,11,15-tetramethylhexadecyl)amino]-4-oxobutanoic acid (PubChem CID 59900011) has the molecular formula C25H49NO3 and a molecular weight of 411.67 g/mol. Its IUPAC name is 4-[methyl(3,7,11,15-tetramethylhexadecyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[methyl(3,7,11,15-tetramethylhexadecyl)amino]-4-oxobutanoic acid
PubChem CID59900011
Molecular FormulaC25H49NO3
Molecular Weight411.67 g/mol
Exact Mass411.37
IUPAC Name4-[methyl(3,7,11,15-tetramethylhexadecyl)amino]-4-oxobutanoic acid
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCN(C)C(=O)CCC(=O)O
InChIInChI=1S/C25H49NO3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)18-19-26(6)24(27)16-17-25(28)29/h20-23H,7-19H2,1-6H3,(H,28,29)
InChIKeyKKHKUMCODKWTKZ-UHFFFAOYSA-N
XLogP6.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(3,7,11,15-tetramethylhexadecyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[methyl(3,7,11,15-tetramethylhexadecyl)amino]-4-oxobutanoic acid (CID 59900011) is 4-[methyl(3,7,11,15-tetramethylhexadecyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[methyl(3,7,11,15-tetramethylhexadecyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[methyl(3,7,11,15-tetramethylhexadecyl)amino]-4-oxobutanoic acid is CC(C)CCCC(C)CCCC(C)CCCC(C)CCN(C)C(=O)CCC(=O)O.
What is the InChIKey of 4-[methyl(3,7,11,15-tetramethylhexadecyl)amino]-4-oxobutanoic acid?
The InChIKey is KKHKUMCODKWTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)18-19-26(6)24(27)16-17-25(28)29/h20-23H,7-19H2,1-6H3,(H,28,29).
What are the key properties of 4-[methyl(3,7,11,15-tetramethylhexadecyl)amino]-4-oxobutanoic acid?
4-[methyl(3,7,11,15-tetramethylhexadecyl)amino]-4-oxobutanoic acid has a molecular weight of 411.67 g/mol, XLogP of 6.77, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(3,7,11,15-tetramethylhexadecyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 59900011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).