[(8S)-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethyl-8-(2-oxopyrrolidin-1-yl)undecan-4-yl] acetate

C32H61NO4 — CID 143884933

IUPAC[(8S)-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethyl-8-(2-oxopyrrolidin-1-yl)undecan-4-yl] acetate
SMILESCC(=O)OC(CC(C)(C)C(C)(C)[C@H](CC(C)(C)C)N1CCCC1=O)C(C)(C)C(C)(C)CC(O)C(C)(C)C
InChIInChI=1S/C32H61NO4/c1-22(34)37-25(32(14,15)29(8,9)20-24(35)28(5,6)7)21-30(10,11)31(12,13)23(19-27(2,3)4)33-18-16-17-26(33)36/h23-25,35H,16-21H2,1-15H3/t23-,24?,25?/m0/s1
InChIKeyJCHWPWQKJDAZHP-KAVZGVEFSA-N
MW523.84 g/mol
LogP7.64
Rot. Bonds11

About [(8S)-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethyl-8-(2-oxopyrrolidin-1-yl)undecan-4-yl] acetate

[(8S)-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethyl-8-(2-oxopyrrolidin-1-yl)undecan-4-yl] acetate (PubChem CID 143884933) has the molecular formula C32H61NO4 and a molecular weight of 523.84 g/mol. Its IUPAC name is [(8S)-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethyl-8-(2-oxopyrrolidin-1-yl)undecan-4-yl] acetate.

Molecular Properties

Compound Name[(8S)-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethyl-8-(2-oxopyrrolidin-1-yl)undecan-4-yl] acetate
PubChem CID143884933
Molecular FormulaC32H61NO4
Molecular Weight523.84 g/mol
Exact Mass523.46
IUPAC Name[(8S)-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethyl-8-(2-oxopyrrolidin-1-yl)undecan-4-yl] acetate
SMILESCC(=O)OC(CC(C)(C)C(C)(C)[C@H](CC(C)(C)C)N1CCCC1=O)C(C)(C)C(C)(C)CC(O)C(C)(C)C
InChIInChI=1S/C32H61NO4/c1-22(34)37-25(32(14,15)29(8,9)20-24(35)28(5,6)7)21-30(10,11)31(12,13)23(19-27(2,3)4)33-18-16-17-26(33)36/h23-25,35H,16-21H2,1-15H3/t23-,24?,25?/m0/s1
InChIKeyJCHWPWQKJDAZHP-KAVZGVEFSA-N
XLogP7.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.84
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(8S)-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethyl-8-(2-oxopyrrolidin-1-yl)undecan-4-yl] acetate with MolForge

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Related Compounds

(2-amino-8-hydroxy-2,5,5,6,6,9,9-heptamethyldecan-4-yl) acetate
CID 134314155
[3-[8-acetyloxy-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethylundecan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
CID 138526306
1-(5,5-dimethylhexan-3-yl)pyrrolidin-2-one;ethane
CID 142297493
methyl 2-hydroxy-2-(2-oxopyrrolidin-1-yl)acetate
CID 139781503
1-(2-oxopyrrolidin-1-yl)ethyl 2,2-dimethylpropanoate
CID 19710525
1-[3,3,6,6,7,7,10,10,11,11,14,14-dodecamethyl-13-(3-methylimidazol-3-ium-1-yl)-9-(2-oxopyrrolidin-1-yl)pentadec-1-en-5-yl]azepan-2-one
CID 91264779
2,2-dimethylpropyl (3S)-3-(2-oxopiperidin-1-yl)butanoate
CID 99802681
2,2-dimethylpropyl 3-(2-oxopiperidin-1-yl)butanoate
CID 102564061
N-ethyl-N-[3,3,4,4,8,8-hexamethyl-6-(2-oxoazepan-1-yl)nonyl]propanamide
CID 126694344
[1-(2,2-dimethylpropyl)-2-[2-(2-oxopyrrolidin-1-yl)butyl]cyclopropyl] acetate
CID 155426817
methyl acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate
CID 145448652
1-(3,6-diethyl-3,6-dimethyloctan-4-yl)azepan-2-one
CID 90701433

Frequently Asked Questions

What is the IUPAC name of [(8S)-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethyl-8-(2-oxopyrrolidin-1-yl)undecan-4-yl] acetate?
The IUPAC name of [(8S)-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethyl-8-(2-oxopyrrolidin-1-yl)undecan-4-yl] acetate (CID 143884933) is [(8S)-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethyl-8-(2-oxopyrrolidin-1-yl)undecan-4-yl] acetate.
What is the SMILES notation for [(8S)-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethyl-8-(2-oxopyrrolidin-1-yl)undecan-4-yl] acetate?
The canonical SMILES for [(8S)-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethyl-8-(2-oxopyrrolidin-1-yl)undecan-4-yl] acetate is CC(=O)OC(CC(C)(C)C(C)(C)[C@H](CC(C)(C)C)N1CCCC1=O)C(C)(C)C(C)(C)CC(O)C(C)(C)C.
What is the InChIKey of [(8S)-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethyl-8-(2-oxopyrrolidin-1-yl)undecan-4-yl] acetate?
The InChIKey is JCHWPWQKJDAZHP-KAVZGVEFSA-N. The full InChI is InChI=1S/C32H61NO4/c1-22(34)37-25(32(14,15)29(8,9)20-24(35)28(5,6)7)21-30(10,11)31(12,13)23(19-27(2,3)4)33-18-16-17-26(33)36/h23-25,35H,16-21H2,1-15H3/t23-,24?,25?/m0/s1.
What are the key properties of [(8S)-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethyl-8-(2-oxopyrrolidin-1-yl)undecan-4-yl] acetate?
[(8S)-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethyl-8-(2-oxopyrrolidin-1-yl)undecan-4-yl] acetate has a molecular weight of 523.84 g/mol, XLogP of 7.64, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethyl-8-(2-oxopyrrolidin-1-yl)undecan-4-yl] acetate is sourced from PubChem (CID 143884933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).