2-piperidin-1-ylethyl (Z)-octadec-9-enoate

C25H47NO2 — CID 90811222

IUPAC2-piperidin-1-ylethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN1CCCCC1
InChIInChI=1S/C25H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-25(27)28-24-23-26-21-18-16-19-22-26/h9-10H,2-8,11-24H2,1H3/b10-9-
InChIKeyDEWDJAAEBZSCKU-KTKRTIGZSA-N
MW393.66 g/mol
LogP7.05
Rot. Bonds18

About 2-piperidin-1-ylethyl (Z)-octadec-9-enoate

2-piperidin-1-ylethyl (Z)-octadec-9-enoate (PubChem CID 90811222) has the molecular formula C25H47NO2 and a molecular weight of 393.66 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl (Z)-octadec-9-enoate
PubChem CID90811222
Molecular FormulaC25H47NO2
Molecular Weight393.66 g/mol
Exact Mass393.36
IUPAC Name2-piperidin-1-ylethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN1CCCCC1
InChIInChI=1S/C25H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-25(27)28-24-23-26-21-18-16-19-22-26/h9-10H,2-8,11-24H2,1H3/b10-9-
InChIKeyDEWDJAAEBZSCKU-KTKRTIGZSA-N
XLogP7.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.66
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-1-ylethyl heptadecanoate
CID 118631056
2-piperidin-1-ylethyl hexanoate
CID 59204070
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate
CID 76740441
2-[4-[2-[(E)-octadec-9-enoyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid
CID 12051648
[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate
CID 172639517
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
[2-methyl-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 165146545
docosyl tetracos-15-enoate
CID 166098116
pentadecyl (Z)-octadec-9-enoate
CID 54604301
hexadec-9-enyl tetradecanoate
CID 536970
3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 6441479
propyl (Z)-icos-9-enoate
CID 139794714

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-piperidin-1-ylethyl (Z)-octadec-9-enoate (CID 90811222) is 2-piperidin-1-ylethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-piperidin-1-ylethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-piperidin-1-ylethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCN1CCCCC1.
What is the InChIKey of 2-piperidin-1-ylethyl (Z)-octadec-9-enoate?
The InChIKey is DEWDJAAEBZSCKU-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-25(27)28-24-23-26-21-18-16-19-22-26/h9-10H,2-8,11-24H2,1H3/b10-9-.
What are the key properties of 2-piperidin-1-ylethyl (Z)-octadec-9-enoate?
2-piperidin-1-ylethyl (Z)-octadec-9-enoate has a molecular weight of 393.66 g/mol, XLogP of 7.05, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 90811222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).