[(9Z,12Z)-octadeca-9,12-dienyl] 3-(2-hydroxyethoxycarbonylamino)-5-oxopentanoate

C26H45NO6 — CID 155015583

IUPAC[(9Z,12Z)-octadeca-9,12-dienyl] 3-(2-hydroxyethoxycarbonylamino)-5-oxopentanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CC(CC=O)NC(=O)OCCO
InChIInChI=1S/C26H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32-25(30)23-24(18-19-28)27-26(31)33-22-20-29/h6-7,9-10,19,24,29H,2-5,8,11-18,20-23H2,1H3,(H,27,31)/b7-6-,10-9-
InChIKeyQXUAZPXJNIJRRX-HZJYTTRNSA-N
MW467.65 g/mol
LogP5.41
Rot. Bonds22

About [(9Z,12Z)-octadeca-9,12-dienyl] 3-(2-hydroxyethoxycarbonylamino)-5-oxopentanoate

[(9Z,12Z)-octadeca-9,12-dienyl] 3-(2-hydroxyethoxycarbonylamino)-5-oxopentanoate (PubChem CID 155015583) has the molecular formula C26H45NO6 and a molecular weight of 467.65 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl] 3-(2-hydroxyethoxycarbonylamino)-5-oxopentanoate.

Molecular Properties

Compound Name[(9Z,12Z)-octadeca-9,12-dienyl] 3-(2-hydroxyethoxycarbonylamino)-5-oxopentanoate
PubChem CID155015583
Molecular FormulaC26H45NO6
Molecular Weight467.65 g/mol
Exact Mass467.32
IUPAC Name[(9Z,12Z)-octadeca-9,12-dienyl] 3-(2-hydroxyethoxycarbonylamino)-5-oxopentanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CC(CC=O)NC(=O)OCCO
InChIInChI=1S/C26H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32-25(30)23-24(18-19-28)27-26(31)33-22-20-29/h6-7,9-10,19,24,29H,2-5,8,11-18,20-23H2,1H3,(H,27,31)/b7-6-,10-9-
InChIKeyQXUAZPXJNIJRRX-HZJYTTRNSA-N
XLogP5.41
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-5-oxopentanoate
CID 155015560
1-methoxyoctadecane;octadecyl 3-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-oxopentanoate
CID 145219694
[1,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-1,5-dioxopentan-3-yl]carbamothioic S-acid
CID 145219705
3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate
CID 5239431
15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097713
14-hydroxytetradecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 170564253
29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098254
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
tricosyl octadeca-9,12-dienoate
CID 162927514
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 3-(2-hydroxyethoxycarbonylamino)-5-oxopentanoate?
The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 3-(2-hydroxyethoxycarbonylamino)-5-oxopentanoate (CID 155015583) is [(9Z,12Z)-octadeca-9,12-dienyl] 3-(2-hydroxyethoxycarbonylamino)-5-oxopentanoate.
What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl] 3-(2-hydroxyethoxycarbonylamino)-5-oxopentanoate?
The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl] 3-(2-hydroxyethoxycarbonylamino)-5-oxopentanoate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CC(CC=O)NC(=O)OCCO.
What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienyl] 3-(2-hydroxyethoxycarbonylamino)-5-oxopentanoate?
The InChIKey is QXUAZPXJNIJRRX-HZJYTTRNSA-N. The full InChI is InChI=1S/C26H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32-25(30)23-24(18-19-28)27-26(31)33-22-20-29/h6-7,9-10,19,24,29H,2-5,8,11-18,20-23H2,1H3,(H,27,31)/b7-6-,10-9-.
What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl] 3-(2-hydroxyethoxycarbonylamino)-5-oxopentanoate?
[(9Z,12Z)-octadeca-9,12-dienyl] 3-(2-hydroxyethoxycarbonylamino)-5-oxopentanoate has a molecular weight of 467.65 g/mol, XLogP of 5.41, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z)-octadeca-9,12-dienyl] 3-(2-hydroxyethoxycarbonylamino)-5-oxopentanoate is sourced from PubChem (CID 155015583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).