10-O-(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 1-O-(2,2,7,7-tetramethyl-1-octoxyazepan-4-yl) decanedioate

C42H80N2O5 — CID 122414841

IUPAC10-O-(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 1-O-(2,2,7,7-tetramethyl-1-octoxyazepan-4-yl) decanedioate
SMILESCCCCCCCCON1C(C)(C)CCC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)N(CCCCCC)C2(C)C)CC1(C)C
InChIInChI=1S/C42H80N2O5/c1-11-13-15-17-22-26-32-47-44-39(3,4)30-29-35(33-41(44,7)8)48-37(45)27-23-20-18-19-21-24-28-38(46)49-36-34-40(5,6)43(42(36,9)10)31-25-16-14-12-2/h35-36H,11-34H2,1-10H3
InChIKeyIILCGOVTNUZXCV-UHFFFAOYSA-N
MW693.11 g/mol
LogP11.11
Rot. Bonds24

About 10-O-(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 1-O-(2,2,7,7-tetramethyl-1-octoxyazepan-4-yl) decanedioate

10-O-(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 1-O-(2,2,7,7-tetramethyl-1-octoxyazepan-4-yl) decanedioate (PubChem CID 122414841) has the molecular formula C42H80N2O5 and a molecular weight of 693.11 g/mol. Its IUPAC name is 10-O-(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 1-O-(2,2,7,7-tetramethyl-1-octoxyazepan-4-yl) decanedioate.

Molecular Properties

Compound Name10-O-(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 1-O-(2,2,7,7-tetramethyl-1-octoxyazepan-4-yl) decanedioate
PubChem CID122414841
Molecular FormulaC42H80N2O5
Molecular Weight693.11 g/mol
Exact Mass692.61
IUPAC Name10-O-(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 1-O-(2,2,7,7-tetramethyl-1-octoxyazepan-4-yl) decanedioate
SMILESCCCCCCCCON1C(C)(C)CCC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)N(CCCCCC)C2(C)C)CC1(C)C
InChIInChI=1S/C42H80N2O5/c1-11-13-15-17-22-26-32-47-44-39(3,4)30-29-35(33-41(44,7)8)48-37(45)27-23-20-18-19-21-24-28-38(46)49-36-34-40(5,6)43(42(36,9)10)31-25-16-14-12-2/h35-36H,11-34H2,1-10H3
InChIKeyIILCGOVTNUZXCV-UHFFFAOYSA-N
XLogP11.11
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.11
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

10-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-3-yl) decanedioate
CID 90713929
(2,2,5,5-tetramethyl-1-propoxypyrrolidin-3-yl) hexanoate
CID 122414780
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
bis[1-(12-hydroxydodecoxy)-2,2,6,6-tetramethylpiperidin-4-yl] decanedioate;tributylstannane
CID 159751289
bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane
CID 159199816
(1,2,2,6,6-pentamethylpiperidin-4-yl) (2,2,6,6-tetramethyl-1-undecoxypiperidin-4-yl) carbonate
CID 58112264
10-oxo-10-(2,2,6,6-tetramethyl-1-octylpiperidin-4-yl)oxydecanoic acid
CID 150087158
4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl butanedioate;1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 10-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) decanedioate
CID 123159299
dipiperidin-4-yl decanedioate;2,2,6,6-tetramethyl-1-octoxypiperazine
CID 174906692
10-O-(2,2,6,6-tetramethyl-1-octa-1,3,5,7-tetraynoxypiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) decanedioate
CID 22969584
bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-4-yl) decanedioate
CID 150064003

Frequently Asked Questions

What is the IUPAC name of 10-O-(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 1-O-(2,2,7,7-tetramethyl-1-octoxyazepan-4-yl) decanedioate?
The IUPAC name of 10-O-(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 1-O-(2,2,7,7-tetramethyl-1-octoxyazepan-4-yl) decanedioate (CID 122414841) is 10-O-(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 1-O-(2,2,7,7-tetramethyl-1-octoxyazepan-4-yl) decanedioate.
What is the SMILES notation for 10-O-(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 1-O-(2,2,7,7-tetramethyl-1-octoxyazepan-4-yl) decanedioate?
The canonical SMILES for 10-O-(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 1-O-(2,2,7,7-tetramethyl-1-octoxyazepan-4-yl) decanedioate is CCCCCCCCON1C(C)(C)CCC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)N(CCCCCC)C2(C)C)CC1(C)C.
What is the InChIKey of 10-O-(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 1-O-(2,2,7,7-tetramethyl-1-octoxyazepan-4-yl) decanedioate?
The InChIKey is IILCGOVTNUZXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80N2O5/c1-11-13-15-17-22-26-32-47-44-39(3,4)30-29-35(33-41(44,7)8)48-37(45)27-23-20-18-19-21-24-28-38(46)49-36-34-40(5,6)43(42(36,9)10)31-25-16-14-12-2/h35-36H,11-34H2,1-10H3.
What are the key properties of 10-O-(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 1-O-(2,2,7,7-tetramethyl-1-octoxyazepan-4-yl) decanedioate?
10-O-(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 1-O-(2,2,7,7-tetramethyl-1-octoxyazepan-4-yl) decanedioate has a molecular weight of 693.11 g/mol, XLogP of 11.11, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 1-O-(2,2,7,7-tetramethyl-1-octoxyazepan-4-yl) decanedioate is sourced from PubChem (CID 122414841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).