bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-3-yl) butanedioate

C110H216N2O6 — CID 150601867

IUPACbis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-3-yl) butanedioate
SMILESCCCCCCCCCCC1(CCCCCCCCCC)CCC(OC(=O)CCC(=O)OC2CCC(CCCCCCCCCC)(CCCCCCCCCC)N(OCCCCCCCC)C2(CCCCCCCCCC)CCCCCCCCCC)C(CCCCCCCCCC)(CCCCCCCCCC)N1OCCCCCCCC
InChIInChI=1S/C110H216N2O6/c1-11-21-31-41-51-59-67-77-91-107(92-78-68-60-52-42-32-22-12-2)99-89-103(109(95-81-71-63-55-45-35-25-15-5,96-82-72-64-56-46-36-26-16-6)111(107)115-101-85-75-49-39-29-19-9)117-105(113)87-88-106(114)118-104-90-100-108(93-79-69-61-53-43-33-23-13-3,94-80-70-62-54-44-34-24-14-4)112(116-102-86-76-50-40-30-20-10)110(104,97-83-73-65-57-47-37-27-17-7)98-84-74-66-58-48-38-28-18-8/h103-104H,11-102H2,1-10H3
InChIKeyISAVZMRCFPIQQA-UHFFFAOYSA-N
MW1662.95 g/mol
LogP37.57
Rot. Bonds93

About bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-3-yl) butanedioate

bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-3-yl) butanedioate (PubChem CID 150601867) has the molecular formula C110H216N2O6 and a molecular weight of 1662.95 g/mol. Its IUPAC name is bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-3-yl) butanedioate.

Molecular Properties

Compound Namebis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-3-yl) butanedioate
PubChem CID150601867
Molecular FormulaC110H216N2O6
Molecular Weight1662.95 g/mol
Exact Mass1661.67
IUPAC Namebis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-3-yl) butanedioate
SMILESCCCCCCCCCCC1(CCCCCCCCCC)CCC(OC(=O)CCC(=O)OC2CCC(CCCCCCCCCC)(CCCCCCCCCC)N(OCCCCCCCC)C2(CCCCCCCCCC)CCCCCCCCCC)C(CCCCCCCCCC)(CCCCCCCCCC)N1OCCCCCCCC
InChIInChI=1S/C110H216N2O6/c1-11-21-31-41-51-59-67-77-91-107(92-78-68-60-52-42-32-22-12-2)99-89-103(109(95-81-71-63-55-45-35-25-15-5,96-82-72-64-56-46-36-26-16-6)111(107)115-101-85-75-49-39-29-19-9)117-105(113)87-88-106(114)118-104-90-100-108(93-79-69-61-53-43-33-23-13-3,94-80-70-62-54-44-34-24-14-4)112(116-102-86-76-50-40-30-20-10)110(104,97-83-73-65-57-47-37-27-17-7)98-84-74-66-58-48-38-28-18-8/h103-104H,11-102H2,1-10H3
InChIKeyISAVZMRCFPIQQA-UHFFFAOYSA-N
XLogP37.57
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds93
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001662.95
LogP ≤ 537.57
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

bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-4-yl) decanedioate
CID 150064003
10-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-3-yl) decanedioate
CID 90713929
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
dipiperidin-4-yl decanedioate;2,2,6,6-tetramethyl-1-octoxypiperazine
CID 174906692
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
(2,2,5,5-tetramethyl-1-propoxypyrrolidin-3-yl) hexanoate
CID 122414780
bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane
CID 159199816
bis(2,2,6,6-tetrakis-decylpiperidin-4-yl) hexanedioate
CID 150982146
4-O-cycloheptyl 1-O-octadecyl butanedioate
CID 91710592
cyclopropyl decanoate
CID 154321154
2,2-bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)decanoic acid
CID 157140421

Frequently Asked Questions

What is the IUPAC name of bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-3-yl) butanedioate?
The IUPAC name of bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-3-yl) butanedioate (CID 150601867) is bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-3-yl) butanedioate.
What is the SMILES notation for bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-3-yl) butanedioate?
The canonical SMILES for bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-3-yl) butanedioate is CCCCCCCCCCC1(CCCCCCCCCC)CCC(OC(=O)CCC(=O)OC2CCC(CCCCCCCCCC)(CCCCCCCCCC)N(OCCCCCCCC)C2(CCCCCCCCCC)CCCCCCCCCC)C(CCCCCCCCCC)(CCCCCCCCCC)N1OCCCCCCCC.
What is the InChIKey of bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-3-yl) butanedioate?
The InChIKey is ISAVZMRCFPIQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H216N2O6/c1-11-21-31-41-51-59-67-77-91-107(92-78-68-60-52-42-32-22-12-2)99-89-103(109(95-81-71-63-55-45-35-25-15-5,96-82-72-64-56-46-36-26-16-6)111(107)115-101-85-75-49-39-29-19-9)117-105(113)87-88-106(114)118-104-90-100-108(93-79-69-61-53-43-33-23-13-3,94-80-70-62-54-44-34-24-14-4)112(116-102-86-76-50-40-30-20-10)110(104,97-83-73-65-57-47-37-27-17-7)98-84-74-66-58-48-38-28-18-8/h103-104H,11-102H2,1-10H3.
What are the key properties of bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-3-yl) butanedioate?
bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-3-yl) butanedioate has a molecular weight of 1662.95 g/mol, XLogP of 37.57, 93 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-tetrakis-decyl-1-octoxypiperidin-3-yl) butanedioate is sourced from PubChem (CID 150601867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).