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

C21H37NO4 — CID 170367316

IUPAC1-[(E)-undec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate
SMILESC/C=C/CCCCCCCC(=O)OCC(C)OC(=O)C1CCN(C)CC1
InChIInChI=1S/C21H37NO4/c1-4-5-6-7-8-9-10-11-12-20(23)25-17-18(2)26-21(24)19-13-15-22(3)16-14-19/h4-5,18-19H,6-17H2,1-3H3/b5-4+
InChIKeyXSBWNUVIHYGYIA-SNAWJCMRSA-N
MW367.53 g/mol
LogP4.11
Rot. Bonds12

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

1-[(E)-undec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate (PubChem CID 170367316) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is 1-[(E)-undec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name1-[(E)-undec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate
PubChem CID170367316
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Name1-[(E)-undec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate
SMILESC/C=C/CCCCCCCC(=O)OCC(C)OC(=O)C1CCN(C)CC1
InChIInChI=1S/C21H37NO4/c1-4-5-6-7-8-9-10-11-12-20(23)25-17-18(2)26-21(24)19-13-15-22(3)16-14-19/h4-5,18-19H,6-17H2,1-3H3/b5-4+
InChIKeyXSBWNUVIHYGYIA-SNAWJCMRSA-N
XLogP4.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 54.11
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)-octadec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate
CID 170367318
(2-hydroxy-3-undec-9-enoyloxypropyl) undec-9-enoate
CID 146171532
1-hexadecanoyloxypropan-2-yl octadec-9-enoate
CID 75075362
2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 14692903
[2-[(E)-10-aminodec-9-enoyl]oxy-3-[(E)-undec-9-enoyl]oxypropyl] (Z)-undec-9-enoate
CID 144929453
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
[(2R)-2,3-dihydroxypropyl] (Z)-undec-9-enoate;ethane
CID 154585555
[(E)-pent-3-enyl] (E)-undec-9-enoate
CID 155355570
hex-4-enyl (E)-non-7-enoate
CID 155355569
pent-3-enyl (E)-dodec-10-enoate
CID 155355573
2-methoxypropyl octadec-9-enoate
CID 72660437
2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate
CID 138583996

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-undec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate?
The IUPAC name of 1-[(E)-undec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate (CID 170367316) is 1-[(E)-undec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate.
What is the SMILES notation for 1-[(E)-undec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate?
The canonical SMILES for 1-[(E)-undec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate is C/C=C/CCCCCCCC(=O)OCC(C)OC(=O)C1CCN(C)CC1.
What is the InChIKey of 1-[(E)-undec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate?
The InChIKey is XSBWNUVIHYGYIA-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H37NO4/c1-4-5-6-7-8-9-10-11-12-20(23)25-17-18(2)26-21(24)19-13-15-22(3)16-14-19/h4-5,18-19H,6-17H2,1-3H3/b5-4+.
What are the key properties of 1-[(E)-undec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate?
1-[(E)-undec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate has a molecular weight of 367.53 g/mol, XLogP of 4.11, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-undec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 170367316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).