2,2-bis(2,2,3,3,4-pentamethyl-1-octoxypiperidin-4-yl)decanedioic acid

C46H88N2O6 — CID 18629548

IUPAC2,2-bis(2,2,3,3,4-pentamethyl-1-octoxypiperidin-4-yl)decanedioic acid
SMILESCCCCCCCCON1CCC(C)(C(CCCCCCCC(=O)O)(C(=O)O)C2(C)CCN(OCCCCCCCC)C(C)(C)C2(C)C)C(C)(C)C1(C)C
InChIInChI=1S/C46H88N2O6/c1-13-15-17-19-24-28-36-53-47-34-32-44(11,40(3,4)42(47,7)8)46(39(51)52,31-27-23-21-22-26-30-38(49)50)45(12)33-35-48(43(9,10)41(45,5)6)54-37-29-25-20-18-16-14-2/h13-37H2,1-12H3,(H,49,50)(H,51,52)
InChIKeyOVOBOZZSBMGYRE-UHFFFAOYSA-N
MW765.22 g/mol
LogP12.49
Rot. Bonds27

About 2,2-bis(2,2,3,3,4-pentamethyl-1-octoxypiperidin-4-yl)decanedioic acid

2,2-bis(2,2,3,3,4-pentamethyl-1-octoxypiperidin-4-yl)decanedioic acid (PubChem CID 18629548) has the molecular formula C46H88N2O6 and a molecular weight of 765.22 g/mol. Its IUPAC name is 2,2-bis(2,2,3,3,4-pentamethyl-1-octoxypiperidin-4-yl)decanedioic acid.

Molecular Properties

Compound Name2,2-bis(2,2,3,3,4-pentamethyl-1-octoxypiperidin-4-yl)decanedioic acid
PubChem CID18629548
Molecular FormulaC46H88N2O6
Molecular Weight765.22 g/mol
Exact Mass764.66
IUPAC Name2,2-bis(2,2,3,3,4-pentamethyl-1-octoxypiperidin-4-yl)decanedioic acid
SMILESCCCCCCCCON1CCC(C)(C(CCCCCCCC(=O)O)(C(=O)O)C2(C)CCN(OCCCCCCCC)C(C)(C)C2(C)C)C(C)(C)C1(C)C
InChIInChI=1S/C46H88N2O6/c1-13-15-17-19-24-28-36-53-47-34-32-44(11,40(3,4)42(47,7)8)46(39(51)52,31-27-23-21-22-26-30-38(49)50)45(12)33-35-48(43(9,10)41(45,5)6)54-37-29-25-20-18-16-14-2/h13-37H2,1-12H3,(H,49,50)(H,51,52)
InChIKeyOVOBOZZSBMGYRE-UHFFFAOYSA-N
XLogP12.49
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.22
LogP ≤ 512.49
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(2,2,3,3,4-pentamethyl-1-octoxypiperidin-4-yl)decanedioic acid?
The IUPAC name of 2,2-bis(2,2,3,3,4-pentamethyl-1-octoxypiperidin-4-yl)decanedioic acid (CID 18629548) is 2,2-bis(2,2,3,3,4-pentamethyl-1-octoxypiperidin-4-yl)decanedioic acid.
What is the SMILES notation for 2,2-bis(2,2,3,3,4-pentamethyl-1-octoxypiperidin-4-yl)decanedioic acid?
The canonical SMILES for 2,2-bis(2,2,3,3,4-pentamethyl-1-octoxypiperidin-4-yl)decanedioic acid is CCCCCCCCON1CCC(C)(C(CCCCCCCC(=O)O)(C(=O)O)C2(C)CCN(OCCCCCCCC)C(C)(C)C2(C)C)C(C)(C)C1(C)C.
What is the InChIKey of 2,2-bis(2,2,3,3,4-pentamethyl-1-octoxypiperidin-4-yl)decanedioic acid?
The InChIKey is OVOBOZZSBMGYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H88N2O6/c1-13-15-17-19-24-28-36-53-47-34-32-44(11,40(3,4)42(47,7)8)46(39(51)52,31-27-23-21-22-26-30-38(49)50)45(12)33-35-48(43(9,10)41(45,5)6)54-37-29-25-20-18-16-14-2/h13-37H2,1-12H3,(H,49,50)(H,51,52).
What are the key properties of 2,2-bis(2,2,3,3,4-pentamethyl-1-octoxypiperidin-4-yl)decanedioic acid?
2,2-bis(2,2,3,3,4-pentamethyl-1-octoxypiperidin-4-yl)decanedioic acid has a molecular weight of 765.22 g/mol, XLogP of 12.49, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,2,3,3,4-pentamethyl-1-octoxypiperidin-4-yl)decanedioic acid is sourced from PubChem (CID 18629548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).