2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]-2-butylpropanedioic acid

C31H58N2O4 — CID 66650760

IUPAC2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]-2-butylpropanedioic acid
SMILESCCCCC(CCCC(C1CC(C)(C)N(C)C(C)(C)C1)C1CC(C)(C)N(C)C(C)(C)C1)(C(=O)O)C(=O)O
InChIInChI=1S/C31H58N2O4/c1-12-13-16-31(25(34)35,26(36)37)17-14-15-24(22-18-27(2,3)32(10)28(4,5)19-22)23-20-29(6,7)33(11)30(8,9)21-23/h22-24H,12-21H2,1-11H3,(H,34,35)(H,36,37)
InChIKeyJRVCUDPXFUACCC-UHFFFAOYSA-N
MW522.82 g/mol
LogP6.92
Rot. Bonds11

About 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]-2-butylpropanedioic acid

2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]-2-butylpropanedioic acid (PubChem CID 66650760) has the molecular formula C31H58N2O4 and a molecular weight of 522.82 g/mol. Its IUPAC name is 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]-2-butylpropanedioic acid.

Molecular Properties

Compound Name2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]-2-butylpropanedioic acid
PubChem CID66650760
Molecular FormulaC31H58N2O4
Molecular Weight522.82 g/mol
Exact Mass522.44
IUPAC Name2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]-2-butylpropanedioic acid
SMILESCCCCC(CCCC(C1CC(C)(C)N(C)C(C)(C)C1)C1CC(C)(C)N(C)C(C)(C)C1)(C(=O)O)C(=O)O
InChIInChI=1S/C31H58N2O4/c1-12-13-16-31(25(34)35,26(36)37)17-14-15-24(22-18-27(2,3)32(10)28(4,5)19-22)23-20-29(6,7)33(11)30(8,9)21-23/h22-24H,12-21H2,1-11H3,(H,34,35)(H,36,37)
InChIKeyJRVCUDPXFUACCC-UHFFFAOYSA-N
XLogP6.92
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.82
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(4-hydroxyoctyl)propanedioic acid
CID 146624626
1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2,3-di(tridecyl)butane-1,2,3,4-tetracarboxylic acid
CID 151111042
2-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]propanedioic acid
CID 71059725
2-[4,4-bis(1-carbamoyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid
CID 57201141
2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]-3-tridecylhexadecane-1,1,1,2-tetracarboxylic acid
CID 154186803
2-amino-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)acetic acid
CID 175065777
1,2,2,4,6,6-hexamethylpiperidine;octadecanoic acid
CID 21292200
calcium;2-dodecyl-2-heptylpropanedioic acid;hydride
CID 174968518
4-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)heptadecyl]-1,2,2,6,6-pentamethylpiperidine;carboxy carboxyoxycarbonyl carbonate
CID 87947023
barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride
CID 174968898
magnesium;2-decyl-2-dodecylpropanedioic acid;hydride
CID 174968666
3-[butyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]propanoic acid
CID 70580678

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]-2-butylpropanedioic acid?
The IUPAC name of 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]-2-butylpropanedioic acid (CID 66650760) is 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]-2-butylpropanedioic acid.
What is the SMILES notation for 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]-2-butylpropanedioic acid?
The canonical SMILES for 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]-2-butylpropanedioic acid is CCCCC(CCCC(C1CC(C)(C)N(C)C(C)(C)C1)C1CC(C)(C)N(C)C(C)(C)C1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]-2-butylpropanedioic acid?
The InChIKey is JRVCUDPXFUACCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58N2O4/c1-12-13-16-31(25(34)35,26(36)37)17-14-15-24(22-18-27(2,3)32(10)28(4,5)19-22)23-20-29(6,7)33(11)30(8,9)21-23/h22-24H,12-21H2,1-11H3,(H,34,35)(H,36,37).
What are the key properties of 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]-2-butylpropanedioic acid?
2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]-2-butylpropanedioic acid has a molecular weight of 522.82 g/mol, XLogP of 6.92, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]-2-butylpropanedioic acid is sourced from PubChem (CID 66650760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).