2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethyl 2-propylpentanoate

C28H49NO3 — CID 162646490

IUPAC2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethyl 2-propylpentanoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCOC(=O)C(CCC)CCC
InChIInChI=1S/C28H49NO3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(30)29-24-25-32-28(31)26(21-5-2)22-6-3/h7-8,10-11,13-14,26H,4-6,9,12,15-25H2,1-3H3,(H,29,30)/b8-7-,11-10-,14-13-
InChIKeyLFXRJMMVSDSNMT-JPFHKJGASA-N
MW447.70 g/mol
LogP7.45
Rot. Bonds21

About 2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethyl 2-propylpentanoate

2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethyl 2-propylpentanoate (PubChem CID 162646490) has the molecular formula C28H49NO3 and a molecular weight of 447.70 g/mol. Its IUPAC name is 2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethyl 2-propylpentanoate.

Molecular Properties

Compound Name2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethyl 2-propylpentanoate
PubChem CID162646490
Molecular FormulaC28H49NO3
Molecular Weight447.70 g/mol
Exact Mass447.37
IUPAC Name2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethyl 2-propylpentanoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCOC(=O)C(CCC)CCC
InChIInChI=1S/C28H49NO3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(30)29-24-25-32-28(31)26(21-5-2)22-6-3/h7-8,10-11,13-14,26H,4-6,9,12,15-25H2,1-3H3,(H,29,30)/b8-7-,11-10-,14-13-
InChIKeyLFXRJMMVSDSNMT-JPFHKJGASA-N
XLogP7.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.70
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethyl 2-propylpentanoate with MolForge

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Related Compounds

Methyl undecenoyl leucinate
CID 56843908
N,O-dioleoylethanolamine
CID 71768174
N-(15-methyl-3-(13-methyl-4Z-tetradecenoyloxy)-hexadecanoyl)-glycine methyl ester
CID 138454230
N-[(Z)-hexadec-9-enoyl]-2-aminobutyric acid methyl ester (C16:1-NABME)
CID 156581862
N-((Z)-hexadec-9-enoyl)glycine methyl ester (Z9-C16:1-NAGME)
CID 156581864
2-((2-(Oleoylamino)ethyl)amino)ethyl oleate
CID 6432937
O-oleoylanandamide
CID 71768152
(2S)-4-methyl-2-{[(9Z)-octadec-9-enoyl]amino}pentanoate
CID 122391302
(2S,3S)-3-methyl-2-{[(9Z)-octadec-9-enoyl]amino}pentanoate
CID 126843443
2-(2-propylpentanoylamino)ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 162658603
[(4Z)-cyclooct-4-en-1-yl] (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171356963
N-[(Z)-hexadec-9-enoyl]valine methyl ester (Z9-C16:1-NAVME)
CID 156581863

Frequently Asked Questions

What is the IUPAC name of 2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethyl 2-propylpentanoate?
The IUPAC name of 2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethyl 2-propylpentanoate (CID 162646490) is 2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethyl 2-propylpentanoate.
What is the SMILES notation for 2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethyl 2-propylpentanoate?
The canonical SMILES for 2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethyl 2-propylpentanoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCOC(=O)C(CCC)CCC.
What is the InChIKey of 2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethyl 2-propylpentanoate?
The InChIKey is LFXRJMMVSDSNMT-JPFHKJGASA-N. The full InChI is InChI=1S/C28H49NO3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(30)29-24-25-32-28(31)26(21-5-2)22-6-3/h7-8,10-11,13-14,26H,4-6,9,12,15-25H2,1-3H3,(H,29,30)/b8-7-,11-10-,14-13-.
What are the key properties of 2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethyl 2-propylpentanoate?
2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethyl 2-propylpentanoate has a molecular weight of 447.70 g/mol, XLogP of 7.45, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethyl 2-propylpentanoate is sourced from PubChem (CID 162646490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).