2-(3-piperidin-1-ylpropanoyloxy)propyl 2-ethyloctanoate

C21H39NO4 — CID 170096688

IUPAC2-(3-piperidin-1-ylpropanoyloxy)propyl 2-ethyloctanoate
SMILESCCCCCCC(CC)C(=O)OCC(C)OC(=O)CCN1CCCCC1
InChIInChI=1S/C21H39NO4/c1-4-6-7-9-12-19(5-2)21(24)25-17-18(3)26-20(23)13-16-22-14-10-8-11-15-22/h18-19H,4-17H2,1-3H3
InChIKeyXWWFWXONOVUHJX-UHFFFAOYSA-N
MW369.55 g/mol
LogP4.33
Rot. Bonds13

About 2-(3-piperidin-1-ylpropanoyloxy)propyl 2-ethyloctanoate

2-(3-piperidin-1-ylpropanoyloxy)propyl 2-ethyloctanoate (PubChem CID 170096688) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is 2-(3-piperidin-1-ylpropanoyloxy)propyl 2-ethyloctanoate.

Molecular Properties

Compound Name2-(3-piperidin-1-ylpropanoyloxy)propyl 2-ethyloctanoate
PubChem CID170096688
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Name2-(3-piperidin-1-ylpropanoyloxy)propyl 2-ethyloctanoate
SMILESCCCCCCC(CC)C(=O)OCC(C)OC(=O)CCN1CCCCC1
InChIInChI=1S/C21H39NO4/c1-4-6-7-9-12-19(5-2)21(24)25-17-18(3)26-20(23)13-16-22-14-10-8-11-15-22/h18-19H,4-17H2,1-3H3
InChIKeyXWWFWXONOVUHJX-UHFFFAOYSA-N
XLogP4.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.33
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

2-(3-morpholin-4-ylpropanoyloxy)dodecyl 2-hexyldecanoate
CID 169320496
2-methylpropyl 2-ethylnonanoate
CID 175297252
2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate
CID 170053559
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
2-[6-(dimethylamino)hexanoyloxy]propyl 2-heptylundecanoate
CID 170053529
2-[6-(dimethylamino)hexanoyloxy]propyl 2-nonylundecanoate
CID 170054319
2-[5-(dimethylamino)pentanoyloxy]propyl 2-heptylundecanoate
CID 170054159
2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate
CID 164814121
6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
2-dodecanoyloxypropyl pentadecanoate
CID 74829220

Frequently Asked Questions

What is the IUPAC name of 2-(3-piperidin-1-ylpropanoyloxy)propyl 2-ethyloctanoate?
The IUPAC name of 2-(3-piperidin-1-ylpropanoyloxy)propyl 2-ethyloctanoate (CID 170096688) is 2-(3-piperidin-1-ylpropanoyloxy)propyl 2-ethyloctanoate.
What is the SMILES notation for 2-(3-piperidin-1-ylpropanoyloxy)propyl 2-ethyloctanoate?
The canonical SMILES for 2-(3-piperidin-1-ylpropanoyloxy)propyl 2-ethyloctanoate is CCCCCCC(CC)C(=O)OCC(C)OC(=O)CCN1CCCCC1.
What is the InChIKey of 2-(3-piperidin-1-ylpropanoyloxy)propyl 2-ethyloctanoate?
The InChIKey is XWWFWXONOVUHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO4/c1-4-6-7-9-12-19(5-2)21(24)25-17-18(3)26-20(23)13-16-22-14-10-8-11-15-22/h18-19H,4-17H2,1-3H3.
What are the key properties of 2-(3-piperidin-1-ylpropanoyloxy)propyl 2-ethyloctanoate?
2-(3-piperidin-1-ylpropanoyloxy)propyl 2-ethyloctanoate has a molecular weight of 369.55 g/mol, XLogP of 4.33, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-piperidin-1-ylpropanoyloxy)propyl 2-ethyloctanoate is sourced from PubChem (CID 170096688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).