(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate

C24H45NO2 — CID 141487314

IUPAC(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC1CCN(C)CC1
InChIInChI=1S/C24H45NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(26)27-23-19-21-25(2)22-20-23/h10-11,23H,3-9,12-22H2,1-2H3/b11-10-
InChIKeyHFTRSBNOSUDTAC-KHPPLWFESA-N
MW379.63 g/mol
LogP6.66
Rot. Bonds16

About (1-methylpiperidin-4-yl) (Z)-octadec-9-enoate

(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate (PubChem CID 141487314) has the molecular formula C24H45NO2 and a molecular weight of 379.63 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate
PubChem CID141487314
Molecular FormulaC24H45NO2
Molecular Weight379.63 g/mol
Exact Mass379.35
IUPAC Name(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC1CCN(C)CC1
InChIInChI=1S/C24H45NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(26)27-23-19-21-25(2)22-20-23/h10-11,23H,3-9,12-22H2,1-2H3/b11-10-
InChIKeyHFTRSBNOSUDTAC-KHPPLWFESA-N
XLogP6.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.63
LogP ≤ 56.66
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

[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350272
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
(1-hydroxypiperidin-4-yl) octanoate
CID 21019115
cyclopropyl decanoate
CID 154321154
(1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 142332141
1-[(E)-octadec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate
CID 170367318
cyclobutyl pentadecanoate
CID 46229794
[1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 158043530
cyclohexyl octadeca-9,11,13-trienoate
CID 54410589
[(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350290
[(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155456376

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) (Z)-octadec-9-enoate?
The IUPAC name of (1-methylpiperidin-4-yl) (Z)-octadec-9-enoate (CID 141487314) is (1-methylpiperidin-4-yl) (Z)-octadec-9-enoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) (Z)-octadec-9-enoate?
The canonical SMILES for (1-methylpiperidin-4-yl) (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC1CCN(C)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) (Z)-octadec-9-enoate?
The InChIKey is HFTRSBNOSUDTAC-KHPPLWFESA-N. The full InChI is InChI=1S/C24H45NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(26)27-23-19-21-25(2)22-20-23/h10-11,23H,3-9,12-22H2,1-2H3/b11-10-.
What are the key properties of (1-methylpiperidin-4-yl) (Z)-octadec-9-enoate?
(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate has a molecular weight of 379.63 g/mol, XLogP of 6.66, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) (Z)-octadec-9-enoate is sourced from PubChem (CID 141487314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).