1-O-(2-hydroxyethyl) 6-O-(2-piperidin-1-ylethyl) 2,5-diethyl-2,5-dimethylhexanedioate

C21H39NO5 — CID 58836402

IUPAC1-O-(2-hydroxyethyl) 6-O-(2-piperidin-1-ylethyl) 2,5-diethyl-2,5-dimethylhexanedioate
SMILESCCC(C)(CCC(C)(CC)C(=O)OCCN1CCCCC1)C(=O)OCCO
InChIInChI=1S/C21H39NO5/c1-5-20(3,10-11-21(4,6-2)19(25)27-17-15-23)18(24)26-16-14-22-12-8-7-9-13-22/h23H,5-17H2,1-4H3
InChIKeyKEBBZXNDFFNOTK-UHFFFAOYSA-N
MW385.55 g/mol
LogP3.16
Rot. Bonds12

About 1-O-(2-hydroxyethyl) 6-O-(2-piperidin-1-ylethyl) 2,5-diethyl-2,5-dimethylhexanedioate

1-O-(2-hydroxyethyl) 6-O-(2-piperidin-1-ylethyl) 2,5-diethyl-2,5-dimethylhexanedioate (PubChem CID 58836402) has the molecular formula C21H39NO5 and a molecular weight of 385.55 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 6-O-(2-piperidin-1-ylethyl) 2,5-diethyl-2,5-dimethylhexanedioate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 6-O-(2-piperidin-1-ylethyl) 2,5-diethyl-2,5-dimethylhexanedioate
PubChem CID58836402
Molecular FormulaC21H39NO5
Molecular Weight385.55 g/mol
Exact Mass385.28
IUPAC Name1-O-(2-hydroxyethyl) 6-O-(2-piperidin-1-ylethyl) 2,5-diethyl-2,5-dimethylhexanedioate
SMILESCCC(C)(CCC(C)(CC)C(=O)OCCN1CCCCC1)C(=O)OCCO
InChIInChI=1S/C21H39NO5/c1-5-20(3,10-11-21(4,6-2)19(25)27-17-15-23)18(24)26-16-14-22-12-8-7-9-13-22/h23H,5-17H2,1-4H3
InChIKeyKEBBZXNDFFNOTK-UHFFFAOYSA-N
XLogP3.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-O-(2-hydroxyethyl) 6-O-(2-piperidin-1-ylethyl) 2,5-diethyl-2,5-dimethylhexanedioate with MolForge

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Launch Full Analysis

Related Compounds

methane;2-piperidin-1-ylethyl 2,2-dimethylbutanoate
CID 157124650
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CID 158258538
2-piperidin-1-ylethyl 2-methylbutanoate
CID 20697106
bis(2-piperidin-1-ylethyl) butanedioate
CID 71369193
2-methyl-2-(piperidin-1-ylmethyl)butanamide
CID 67635187
undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate
CID 170975773
2-(1,4-diazepan-1-yl)ethyl 2,2,2-trifluoroacetate
CID 91047530
2-piperidin-1-ylethyl hexanoate
CID 59204070
12-pyrrolidin-1-yldodecyl 2,2-difluoropropanoate
CID 58341569
1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54002793
2-piperidin-1-ylethyl 2-chloroacetate
CID 12849131
2-piperidin-1-ylethyl 2-bromoacetate
CID 162508900

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 6-O-(2-piperidin-1-ylethyl) 2,5-diethyl-2,5-dimethylhexanedioate?
The IUPAC name of 1-O-(2-hydroxyethyl) 6-O-(2-piperidin-1-ylethyl) 2,5-diethyl-2,5-dimethylhexanedioate (CID 58836402) is 1-O-(2-hydroxyethyl) 6-O-(2-piperidin-1-ylethyl) 2,5-diethyl-2,5-dimethylhexanedioate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 6-O-(2-piperidin-1-ylethyl) 2,5-diethyl-2,5-dimethylhexanedioate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 6-O-(2-piperidin-1-ylethyl) 2,5-diethyl-2,5-dimethylhexanedioate is CCC(C)(CCC(C)(CC)C(=O)OCCN1CCCCC1)C(=O)OCCO.
What is the InChIKey of 1-O-(2-hydroxyethyl) 6-O-(2-piperidin-1-ylethyl) 2,5-diethyl-2,5-dimethylhexanedioate?
The InChIKey is KEBBZXNDFFNOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO5/c1-5-20(3,10-11-21(4,6-2)19(25)27-17-15-23)18(24)26-16-14-22-12-8-7-9-13-22/h23H,5-17H2,1-4H3.
What are the key properties of 1-O-(2-hydroxyethyl) 6-O-(2-piperidin-1-ylethyl) 2,5-diethyl-2,5-dimethylhexanedioate?
1-O-(2-hydroxyethyl) 6-O-(2-piperidin-1-ylethyl) 2,5-diethyl-2,5-dimethylhexanedioate has a molecular weight of 385.55 g/mol, XLogP of 3.16, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 6-O-(2-piperidin-1-ylethyl) 2,5-diethyl-2,5-dimethylhexanedioate is sourced from PubChem (CID 58836402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).