[2-(methoxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-methylpiperidine-3-carboxylate

C30H53NO5 — CID 146280108

IUPAC[2-(methoxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-methylpiperidine-3-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC)COC(=O)C1CCCN(C)C1
InChIInChI=1S/C30H53NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(32)35-25-27(24-34-3)26-36-30(33)28-20-19-22-31(2)23-28/h8-9,11-12,27-28H,4-7,10,13-26H2,1-3H3/b9-8-,12-11-
InChIKeyHIYATRNFIRZJDS-MURFETPASA-N
MW507.76 g/mol
LogP6.49
Rot. Bonds21

About [2-(methoxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-methylpiperidine-3-carboxylate

[2-(methoxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-methylpiperidine-3-carboxylate (PubChem CID 146280108) has the molecular formula C30H53NO5 and a molecular weight of 507.76 g/mol. Its IUPAC name is [2-(methoxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(methoxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-methylpiperidine-3-carboxylate
PubChem CID146280108
Molecular FormulaC30H53NO5
Molecular Weight507.76 g/mol
Exact Mass507.39
IUPAC Name[2-(methoxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-methylpiperidine-3-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC)COC(=O)C1CCCN(C)C1
InChIInChI=1S/C30H53NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(32)35-25-27(24-34-3)26-36-30(33)28-20-19-22-31(2)23-28/h8-9,11-12,27-28H,4-7,10,13-26H2,1-3H3/b9-8-,12-11-
InChIKeyHIYATRNFIRZJDS-MURFETPASA-N
XLogP6.49
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.76
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4,4-dioctoxybutanoyloxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate
CID 118178607
(1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 142332141
[2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate
CID 166716176
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118165675
[2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 160731846
[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350272
[2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[3-(4-methylpiperazin-1-yl)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146280093
1-[(E)-octadec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate
CID 170367318
[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 170918323
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917806

Frequently Asked Questions

What is the IUPAC name of [2-(methoxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-methylpiperidine-3-carboxylate?
The IUPAC name of [2-(methoxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-methylpiperidine-3-carboxylate (CID 146280108) is [2-(methoxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-methylpiperidine-3-carboxylate.
What is the SMILES notation for [2-(methoxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-methylpiperidine-3-carboxylate?
The canonical SMILES for [2-(methoxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-methylpiperidine-3-carboxylate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC)COC(=O)C1CCCN(C)C1.
What is the InChIKey of [2-(methoxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-methylpiperidine-3-carboxylate?
The InChIKey is HIYATRNFIRZJDS-MURFETPASA-N. The full InChI is InChI=1S/C30H53NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(32)35-25-27(24-34-3)26-36-30(33)28-20-19-22-31(2)23-28/h8-9,11-12,27-28H,4-7,10,13-26H2,1-3H3/b9-8-,12-11-.
What are the key properties of [2-(methoxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-methylpiperidine-3-carboxylate?
[2-(methoxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-methylpiperidine-3-carboxylate has a molecular weight of 507.76 g/mol, XLogP of 6.49, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-methylpiperidine-3-carboxylate is sourced from PubChem (CID 146280108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).