1-[(E)-octadec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate

C28H51NO4 — CID 170367318

IUPAC1-[(E)-octadec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC(C)OC(=O)C1CCN(C)CC1
InChIInChI=1S/C28H51NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(30)32-24-25(2)33-28(31)26-20-22-29(3)23-21-26/h11-12,25-26H,4-10,13-24H2,1-3H3/b12-11+
InChIKeyCMOVRBRQBIOOKL-VAWYXSNFSA-N
MW465.72 g/mol
LogP6.84
Rot. Bonds19

About 1-[(E)-octadec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate

1-[(E)-octadec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate (PubChem CID 170367318) has the molecular formula C28H51NO4 and a molecular weight of 465.72 g/mol. Its IUPAC name is 1-[(E)-octadec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name1-[(E)-octadec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate
PubChem CID170367318
Molecular FormulaC28H51NO4
Molecular Weight465.72 g/mol
Exact Mass465.38
IUPAC Name1-[(E)-octadec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC(C)OC(=O)C1CCN(C)CC1
InChIInChI=1S/C28H51NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(30)32-24-25(2)33-28(31)26-20-22-29(3)23-21-26/h11-12,25-26H,4-10,13-24H2,1-3H3/b12-11+
InChIKeyCMOVRBRQBIOOKL-VAWYXSNFSA-N
XLogP6.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[(E)-undec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate
CID 170367316
1-hexadecanoyloxypropan-2-yl octadec-9-enoate
CID 75075362
2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 14692903
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
nonan-2-yl 1-methylpiperidine-4-carboxylate
CID 174941700
2-methoxypropyl octadec-9-enoate
CID 72660437
1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate
CID 91742530
1-hexadecanoyloxypropan-2-yl (5E,8E,11E,14E)-octadeca-5,8,11,14-tetraenoate
CID 88562121
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
(1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 142332141
[3-[(Z)-octadec-9-enoyl]oxy-2-tetracosanoyloxypropyl] (Z)-dotriacont-21-enoate
CID 165220083
[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-hexatriacont-25-enoate
CID 165233787

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-octadec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate?
The IUPAC name of 1-[(E)-octadec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate (CID 170367318) is 1-[(E)-octadec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate.
What is the SMILES notation for 1-[(E)-octadec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate?
The canonical SMILES for 1-[(E)-octadec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate is CCCCCCCC/C=C/CCCCCCCC(=O)OCC(C)OC(=O)C1CCN(C)CC1.
What is the InChIKey of 1-[(E)-octadec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate?
The InChIKey is CMOVRBRQBIOOKL-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H51NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(30)32-24-25(2)33-28(31)26-20-22-29(3)23-21-26/h11-12,25-26H,4-10,13-24H2,1-3H3/b12-11+.
What are the key properties of 1-[(E)-octadec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate?
1-[(E)-octadec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate has a molecular weight of 465.72 g/mol, XLogP of 6.84, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-octadec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 170367318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).