2,2-bis(2,2,6,6-tetramethyl-1-octoxypiperidin-3-yl)butanedioic acid

C38H72N2O6 — CID 11650408

IUPAC2,2-bis(2,2,6,6-tetramethyl-1-octoxypiperidin-3-yl)butanedioic acid
SMILESCCCCCCCCON1C(C)(C)CCC(C(CC(=O)O)(C(=O)O)C2CCC(C)(C)N(OCCCCCCCC)C2(C)C)C1(C)C
InChIInChI=1S/C38H72N2O6/c1-11-13-15-17-19-21-27-45-39-34(3,4)25-23-30(36(39,7)8)38(33(43)44,29-32(41)42)31-24-26-35(5,6)40(37(31,9)10)46-28-22-20-18-16-14-12-2/h30-31H,11-29H2,1-10H3,(H,41,42)(H,43,44)
InChIKeySUTDLPVGPCLIIV-UHFFFAOYSA-N
MW653.00 g/mol
LogP9.65
Rot. Bonds21

About 2,2-bis(2,2,6,6-tetramethyl-1-octoxypiperidin-3-yl)butanedioic acid

2,2-bis(2,2,6,6-tetramethyl-1-octoxypiperidin-3-yl)butanedioic acid (PubChem CID 11650408) has the molecular formula C38H72N2O6 and a molecular weight of 653.00 g/mol. Its IUPAC name is 2,2-bis(2,2,6,6-tetramethyl-1-octoxypiperidin-3-yl)butanedioic acid.

Molecular Properties

Compound Name2,2-bis(2,2,6,6-tetramethyl-1-octoxypiperidin-3-yl)butanedioic acid
PubChem CID11650408
Molecular FormulaC38H72N2O6
Molecular Weight653.00 g/mol
Exact Mass652.54
IUPAC Name2,2-bis(2,2,6,6-tetramethyl-1-octoxypiperidin-3-yl)butanedioic acid
SMILESCCCCCCCCON1C(C)(C)CCC(C(CC(=O)O)(C(=O)O)C2CCC(C)(C)N(OCCCCCCCC)C2(C)C)C1(C)C
InChIInChI=1S/C38H72N2O6/c1-11-13-15-17-19-21-27-45-39-34(3,4)25-23-30(36(39,7)8)38(33(43)44,29-32(41)42)31-24-26-35(5,6)40(37(31,9)10)46-28-22-20-18-16-14-12-2/h30-31H,11-29H2,1-10H3,(H,41,42)(H,43,44)
InChIKeySUTDLPVGPCLIIV-UHFFFAOYSA-N
XLogP9.65
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.00
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,2,6,6-tetramethyl-1-octoxypiperidin-3-yl)butanedioic acid?
The IUPAC name of 2,2-bis(2,2,6,6-tetramethyl-1-octoxypiperidin-3-yl)butanedioic acid (CID 11650408) is 2,2-bis(2,2,6,6-tetramethyl-1-octoxypiperidin-3-yl)butanedioic acid.
What is the SMILES notation for 2,2-bis(2,2,6,6-tetramethyl-1-octoxypiperidin-3-yl)butanedioic acid?
The canonical SMILES for 2,2-bis(2,2,6,6-tetramethyl-1-octoxypiperidin-3-yl)butanedioic acid is CCCCCCCCON1C(C)(C)CCC(C(CC(=O)O)(C(=O)O)C2CCC(C)(C)N(OCCCCCCCC)C2(C)C)C1(C)C.
What is the InChIKey of 2,2-bis(2,2,6,6-tetramethyl-1-octoxypiperidin-3-yl)butanedioic acid?
The InChIKey is SUTDLPVGPCLIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72N2O6/c1-11-13-15-17-19-21-27-45-39-34(3,4)25-23-30(36(39,7)8)38(33(43)44,29-32(41)42)31-24-26-35(5,6)40(37(31,9)10)46-28-22-20-18-16-14-12-2/h30-31H,11-29H2,1-10H3,(H,41,42)(H,43,44).
What are the key properties of 2,2-bis(2,2,6,6-tetramethyl-1-octoxypiperidin-3-yl)butanedioic acid?
2,2-bis(2,2,6,6-tetramethyl-1-octoxypiperidin-3-yl)butanedioic acid has a molecular weight of 653.00 g/mol, XLogP of 9.65, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,2,6,6-tetramethyl-1-octoxypiperidin-3-yl)butanedioic acid is sourced from PubChem (CID 11650408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).