2,2-bis(1-heptoxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid

C42H80N2O6 — CID 18758835

IUPAC2,2-bis(1-heptoxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid
SMILESCCCCCCCON1C(C)(C)CC(C(CCCCCCCC(=O)O)(C(=O)O)C2CC(C)(C)N(OCCCCCCC)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C42H80N2O6/c1-11-13-15-20-24-28-49-43-38(3,4)30-34(31-39(43,5)6)42(37(47)48,27-23-19-17-18-22-26-36(45)46)35-32-40(7,8)44(41(9,10)33-35)50-29-25-21-16-14-12-2/h34-35H,11-33H2,1-10H3,(H,45,46)(H,47,48)
InChIKeyMCBFVQDPOXFPSM-UHFFFAOYSA-N
MW709.11 g/mol
LogP11.22
Rot. Bonds25

About 2,2-bis(1-heptoxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid

2,2-bis(1-heptoxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid (PubChem CID 18758835) has the molecular formula C42H80N2O6 and a molecular weight of 709.11 g/mol. Its IUPAC name is 2,2-bis(1-heptoxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid.

Molecular Properties

Compound Name2,2-bis(1-heptoxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid
PubChem CID18758835
Molecular FormulaC42H80N2O6
Molecular Weight709.11 g/mol
Exact Mass708.60
IUPAC Name2,2-bis(1-heptoxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid
SMILESCCCCCCCON1C(C)(C)CC(C(CCCCCCCC(=O)O)(C(=O)O)C2CC(C)(C)N(OCCCCCCC)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C42H80N2O6/c1-11-13-15-20-24-28-49-43-38(3,4)30-34(31-39(43,5)6)42(37(47)48,27-23-19-17-18-22-26-36(45)46)35-32-40(7,8)44(41(9,10)33-35)50-29-25-21-16-14-12-2/h34-35H,11-33H2,1-10H3,(H,45,46)(H,47,48)
InChIKeyMCBFVQDPOXFPSM-UHFFFAOYSA-N
XLogP11.22
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.11
LogP ≤ 511.22
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(1-heptoxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid?
The IUPAC name of 2,2-bis(1-heptoxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid (CID 18758835) is 2,2-bis(1-heptoxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid.
What is the SMILES notation for 2,2-bis(1-heptoxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid?
The canonical SMILES for 2,2-bis(1-heptoxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid is CCCCCCCON1C(C)(C)CC(C(CCCCCCCC(=O)O)(C(=O)O)C2CC(C)(C)N(OCCCCCCC)C(C)(C)C2)CC1(C)C.
What is the InChIKey of 2,2-bis(1-heptoxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid?
The InChIKey is MCBFVQDPOXFPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80N2O6/c1-11-13-15-20-24-28-49-43-38(3,4)30-34(31-39(43,5)6)42(37(47)48,27-23-19-17-18-22-26-36(45)46)35-32-40(7,8)44(41(9,10)33-35)50-29-25-21-16-14-12-2/h34-35H,11-33H2,1-10H3,(H,45,46)(H,47,48).
What are the key properties of 2,2-bis(1-heptoxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid?
2,2-bis(1-heptoxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid has a molecular weight of 709.11 g/mol, XLogP of 11.22, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(1-heptoxy-2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid is sourced from PubChem (CID 18758835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).