bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-piperidin-1-ylhenicosanedioate

C47H91NO4 — CID 164735886

IUPACbis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-piperidin-1-ylhenicosanedioate
SMILESCC(C)CCC(COC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)N1CCCCC1)C(C)C
InChIInChI=1S/C47H91NO4/c1-39(2)29-31-43(41(5)6)37-51-45(49)27-21-16-12-10-14-18-23-33-47(9,48-35-25-20-26-36-48)34-24-19-15-11-13-17-22-28-46(50)52-38-44(42(7)8)32-30-40(3)4/h39-44H,10-38H2,1-9H3
InChIKeyOVYPMKROUDYUGV-UHFFFAOYSA-N
MW734.25 g/mol
LogP13.76
Rot. Bonds33

About bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-piperidin-1-ylhenicosanedioate

bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-piperidin-1-ylhenicosanedioate (PubChem CID 164735886) has the molecular formula C47H91NO4 and a molecular weight of 734.25 g/mol. Its IUPAC name is bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-piperidin-1-ylhenicosanedioate.

Molecular Properties

Compound Namebis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-piperidin-1-ylhenicosanedioate
PubChem CID164735886
Molecular FormulaC47H91NO4
Molecular Weight734.25 g/mol
Exact Mass733.69
IUPAC Namebis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-piperidin-1-ylhenicosanedioate
SMILESCC(C)CCC(COC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)N1CCCCC1)C(C)C
InChIInChI=1S/C47H91NO4/c1-39(2)29-31-43(41(5)6)37-51-45(49)27-21-16-12-10-14-18-23-33-47(9,48-35-25-20-26-36-48)34-24-19-15-11-13-17-22-28-46(50)52-38-44(42(7)8)32-30-40(3)4/h39-44H,10-38H2,1-9H3
InChIKeyOVYPMKROUDYUGV-UHFFFAOYSA-N
XLogP13.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.25
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(5-pyrrolidin-1-ylpentyl)henicosanedioate
CID 164735931
(5-methyl-2-propan-2-ylhexyl) 9,9-dimethylundecanoate
CID 139372202
bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate
CID 164735926
bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-[3-(4-methylpiperazin-1-yl)propanoylamino]henicosanedioate
CID 164735891
11-O-(5-methyl-2-propan-2-ylhexyl) 1-O-(3-pyrrolidin-1-ylpropyl) 2-(11-oxo-15-pentylicosyl)undecanedioate
CID 166018276
2-methylpropyl 7,7-dimethyloctanoate
CID 118937193
ethyl 3-(azepan-1-yl)-3,6-dimethylheptanoate
CID 64527819
bis(2,5-dimethylhexyl) hexanedioate
CID 155755253
bis(2-methylpropyl) 3-propan-2-ylnonadecanedioate
CID 87117444
1-(3-methoxypropyl)pyrrolidine;(5-methyl-2-propan-2-ylhexyl) 10-formylnonadecanoate;3-pentyloctyl formate
CID 144641440
6-methylheptyl 7,7-dimethyloctanoate
CID 22760230
[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate
CID 131799441

Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-piperidin-1-ylhenicosanedioate?
The IUPAC name of bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-piperidin-1-ylhenicosanedioate (CID 164735886) is bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-piperidin-1-ylhenicosanedioate.
What is the SMILES notation for bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-piperidin-1-ylhenicosanedioate?
The canonical SMILES for bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-piperidin-1-ylhenicosanedioate is CC(C)CCC(COC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)N1CCCCC1)C(C)C.
What is the InChIKey of bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-piperidin-1-ylhenicosanedioate?
The InChIKey is OVYPMKROUDYUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H91NO4/c1-39(2)29-31-43(41(5)6)37-51-45(49)27-21-16-12-10-14-18-23-33-47(9,48-35-25-20-26-36-48)34-24-19-15-11-13-17-22-28-46(50)52-38-44(42(7)8)32-30-40(3)4/h39-44H,10-38H2,1-9H3.
What are the key properties of bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-piperidin-1-ylhenicosanedioate?
bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-piperidin-1-ylhenicosanedioate has a molecular weight of 734.25 g/mol, XLogP of 13.76, 33 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-piperidin-1-ylhenicosanedioate is sourced from PubChem (CID 164735886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).