bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(5-pyrrolidin-1-ylpentyl)henicosanedioate

C51H99NO4 — CID 164735931

IUPACbis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(5-pyrrolidin-1-ylpentyl)henicosanedioate
SMILESCC(C)CCC(COC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)CCCCCN1CCCC1)C(C)C
InChIInChI=1S/C51H99NO4/c1-43(2)31-33-47(45(5)6)41-55-49(53)29-21-16-12-10-14-18-23-35-51(9,37-25-20-26-38-52-39-27-28-40-52)36-24-19-15-11-13-17-22-30-50(54)56-42-48(46(7)8)34-32-44(3)4/h43-48H,10-42H2,1-9H3
InChIKeyNKISCWCXLFKMPP-UHFFFAOYSA-N
MW790.36 g/mol
LogP15.17
Rot. Bonds38

About bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(5-pyrrolidin-1-ylpentyl)henicosanedioate

bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(5-pyrrolidin-1-ylpentyl)henicosanedioate (PubChem CID 164735931) has the molecular formula C51H99NO4 and a molecular weight of 790.36 g/mol. Its IUPAC name is bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(5-pyrrolidin-1-ylpentyl)henicosanedioate.

Molecular Properties

Compound Namebis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(5-pyrrolidin-1-ylpentyl)henicosanedioate
PubChem CID164735931
Molecular FormulaC51H99NO4
Molecular Weight790.36 g/mol
Exact Mass789.76
IUPAC Namebis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(5-pyrrolidin-1-ylpentyl)henicosanedioate
SMILESCC(C)CCC(COC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)CCCCCN1CCCC1)C(C)C
InChIInChI=1S/C51H99NO4/c1-43(2)31-33-47(45(5)6)41-55-49(53)29-21-16-12-10-14-18-23-35-51(9,37-25-20-26-38-52-39-27-28-40-52)36-24-19-15-11-13-17-22-30-50(54)56-42-48(46(7)8)34-32-44(3)4/h43-48H,10-42H2,1-9H3
InChIKeyNKISCWCXLFKMPP-UHFFFAOYSA-N
XLogP15.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.36
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(5-pyrrolidin-1-ylpentyl)henicosanedioate with MolForge

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Related Compounds

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-piperidin-1-ylhenicosanedioate
CID 164735886
bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-[3-(4-methylpiperazin-1-yl)propanoylamino]henicosanedioate
CID 164735891
(5-methyl-2-propan-2-ylhexyl) 9,9-dimethylundecanoate
CID 139372202
11-O-(5-methyl-2-propan-2-ylhexyl) 1-O-(3-pyrrolidin-1-ylpropyl) 2-(11-oxo-15-pentylicosyl)undecanedioate
CID 166018276
(5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate
CID 166035409
1-(3-methoxypropyl)pyrrolidine;(5-methyl-2-propan-2-ylhexyl) 10-formylnonadecanoate;3-pentyloctyl formate
CID 144641440
1-O-[12-[2-[1-[8-[4-(dimethylamino)butanoyloxy]-15-[1-(3-pentyloctoxy)cyclohexyl]oxypentadecoxy]cyclohexyl]oxyethyl]-5-methyl-2-propan-2-ylheptadecyl] 21-O-(5-methyl-2-propan-2-ylhexyl) 11-(5-piperidin-1-ylpentyl)henicosanedioate
CID 139372260
2-methylpropyl 7,7-dimethyloctanoate
CID 118937193
bis(2,5-dimethylhexyl) hexanedioate
CID 155755253
(Z)-2-[1-[(Z)-octadec-9-enoyl]oxy-4-pyrrolidin-1-ylbutan-2-yl]octadec-9-enoic acid
CID 152587343
6-O-[2-[[6-[(Z)-2-[(Z)-hept-4-enyl]non-6-enoxy]-6-oxohexanoyl]oxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] 1-O-[(Z)-2-[(Z)-hept-4-enyl]non-6-enyl] hexanedioate
CID 176711103

Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(5-pyrrolidin-1-ylpentyl)henicosanedioate?
The IUPAC name of bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(5-pyrrolidin-1-ylpentyl)henicosanedioate (CID 164735931) is bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(5-pyrrolidin-1-ylpentyl)henicosanedioate.
What is the SMILES notation for bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(5-pyrrolidin-1-ylpentyl)henicosanedioate?
The canonical SMILES for bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(5-pyrrolidin-1-ylpentyl)henicosanedioate is CC(C)CCC(COC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)CCCCCN1CCCC1)C(C)C.
What is the InChIKey of bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(5-pyrrolidin-1-ylpentyl)henicosanedioate?
The InChIKey is NKISCWCXLFKMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H99NO4/c1-43(2)31-33-47(45(5)6)41-55-49(53)29-21-16-12-10-14-18-23-35-51(9,37-25-20-26-38-52-39-27-28-40-52)36-24-19-15-11-13-17-22-30-50(54)56-42-48(46(7)8)34-32-44(3)4/h43-48H,10-42H2,1-9H3.
What are the key properties of bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(5-pyrrolidin-1-ylpentyl)henicosanedioate?
bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(5-pyrrolidin-1-ylpentyl)henicosanedioate has a molecular weight of 790.36 g/mol, XLogP of 15.17, 38 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-(5-pyrrolidin-1-ylpentyl)henicosanedioate is sourced from PubChem (CID 164735931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).