bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) benzene-1,2-dicarboxylate

C42H72N2O6 — CID 151973385

IUPACbis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCON1C(C)(C)CC(OC(=O)c2ccccc2C(=O)OC2CC(C)(C)N(OCCCCCCCC)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C42H72N2O6/c1-11-13-15-17-19-23-27-47-43-39(3,4)29-33(30-40(43,5)6)49-37(45)35-25-21-22-26-36(35)38(46)50-34-31-41(7,8)44(42(9,10)32-34)48-28-24-20-18-16-14-12-2/h21-22,25-26,33-34H,11-20,23-24,27-32H2,1-10H3
InChIKeyUBDOGRUNQZQSQY-UHFFFAOYSA-N
MW701.05 g/mol
LogP10.63
Rot. Bonds20

About bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) benzene-1,2-dicarboxylate

bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) benzene-1,2-dicarboxylate (PubChem CID 151973385) has the molecular formula C42H72N2O6 and a molecular weight of 701.05 g/mol. Its IUPAC name is bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) benzene-1,2-dicarboxylate
PubChem CID151973385
Molecular FormulaC42H72N2O6
Molecular Weight701.05 g/mol
Exact Mass700.54
IUPAC Namebis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCON1C(C)(C)CC(OC(=O)c2ccccc2C(=O)OC2CC(C)(C)N(OCCCCCCCC)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C42H72N2O6/c1-11-13-15-17-19-23-27-47-43-39(3,4)29-33(30-40(43,5)6)49-37(45)35-25-21-22-26-36(35)38(46)50-34-31-41(7,8)44(42(9,10)32-34)48-28-24-20-18-16-14-12-2/h21-22,25-26,33-34H,11-20,23-24,27-32H2,1-10H3
InChIKeyUBDOGRUNQZQSQY-UHFFFAOYSA-N
XLogP10.63
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.05
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 57063329
(1,2,2,6,6-pentamethylpiperidin-4-yl) (2,2,6,6-tetramethyl-1-undecoxypiperidin-4-yl) carbonate
CID 58112264
4-O-(1-decoxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1-ethoxy-2,2,6,6-tetramethylpiperidin-4-yl) butanedioate
CID 156550746
4-oxo-4-(2,2,6,6-tetramethyl-1-undecoxypiperidin-4-yl)oxybutanoic acid
CID 155213134
2-(2,2,6,6-tetramethyl-1-undecoxypiperidin-4-yl)phenol
CID 175160765
2,2,6,6-tetramethyl-1-octoxypiperidin-4-ol
CID 11346683
2,2,6,6-tetramethyl-1-undecoxypiperidin-4-ol
CID 23159798
ethane;1-hexoxy-2,2,6,6-tetramethylpiperidin-4-ol
CID 143602726
2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate
CID 174739456
N'-(2-ethoxyphenyl)-N-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxamide
CID 19831358
2,2-bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)decanoic acid
CID 157140421
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) benzene-1,2-dicarboxylate (CID 151973385) is bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) benzene-1,2-dicarboxylate is CCCCCCCCON1C(C)(C)CC(OC(=O)c2ccccc2C(=O)OC2CC(C)(C)N(OCCCCCCCC)C(C)(C)C2)CC1(C)C.
What is the InChIKey of bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) benzene-1,2-dicarboxylate?
The InChIKey is UBDOGRUNQZQSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N2O6/c1-11-13-15-17-19-23-27-47-43-39(3,4)29-33(30-40(43,5)6)49-37(45)35-25-21-22-26-36(35)38(46)50-34-31-41(7,8)44(42(9,10)32-34)48-28-24-20-18-16-14-12-2/h21-22,25-26,33-34H,11-20,23-24,27-32H2,1-10H3.
What are the key properties of bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) benzene-1,2-dicarboxylate?
bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) benzene-1,2-dicarboxylate has a molecular weight of 701.05 g/mol, XLogP of 10.63, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 151973385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).