[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-5-oxopentanoate

C31H55N3O5 — CID 155015560

IUPAC[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-5-oxopentanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CC(CC=O)NC(=O)CN1CCN(CCO)CC1
InChIInChI=1S/C31H55N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-39-31(38)27-29(18-24-35)32-30(37)28-34-21-19-33(20-22-34)23-25-36/h6-7,9-10,24,29,36H,2-5,8,11-23,25-28H2,1H3,(H,32,37)/b7-6-,10-9-
InChIKeyJVBCGJIEWNHXMO-HZJYTTRNSA-N
MW549.80 g/mol
LogP4.42
Rot. Bonds24

About [(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-5-oxopentanoate

[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-5-oxopentanoate (PubChem CID 155015560) has the molecular formula C31H55N3O5 and a molecular weight of 549.80 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-5-oxopentanoate
PubChem CID155015560
Molecular FormulaC31H55N3O5
Molecular Weight549.80 g/mol
Exact Mass549.41
IUPAC Name[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-5-oxopentanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CC(CC=O)NC(=O)CN1CCN(CCO)CC1
InChIInChI=1S/C31H55N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-39-31(38)27-29(18-24-35)32-30(37)28-34-21-19-33(20-22-34)23-25-36/h6-7,9-10,24,29,36H,2-5,8,11-23,25-28H2,1H3,(H,32,37)/b7-6-,10-9-
InChIKeyJVBCGJIEWNHXMO-HZJYTTRNSA-N
XLogP4.42
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.80
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hydroxyethoxycarbonylamino)-5-oxopentanoate
CID 155015583
bis[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-(3,4-dihydroxypyrrolidin-1-yl)acetyl]amino]pentanedioate
CID 155015557
[1,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-1,5-dioxopentan-3-yl]carbamothioic S-acid
CID 145219705
[(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate
CID 10076460
1-O-[(Z)-nonadec-9-enyl] 5-O-[(Z)-octadec-9-enyl] 2-[[2-(1,4,7-triazonan-1-yl)acetyl]amino]pentanedioate
CID 126556321
3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate
CID 5239431
[2-[4-[2-[[1,5-bis[(Z)-octadec-9-enoxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-7-[2-(trimethylazaniumyl)acetyl]-1,4,7-triazonan-1-yl]-2-oxoethyl]-trimethylazanium
CID 118563802
1-[4-(2-hydroxyethyl)piperazin-1-yl]octadec-9-en-2-one
CID 153325955
[(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 2-pyrrolidin-1-ylacetate
CID 142497069
[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 172948333
29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098254
15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097713

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-5-oxopentanoate?
The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-5-oxopentanoate (CID 155015560) is [(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-5-oxopentanoate.
What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-5-oxopentanoate?
The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-5-oxopentanoate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CC(CC=O)NC(=O)CN1CCN(CCO)CC1.
What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-5-oxopentanoate?
The InChIKey is JVBCGJIEWNHXMO-HZJYTTRNSA-N. The full InChI is InChI=1S/C31H55N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-39-31(38)27-29(18-24-35)32-30(37)28-34-21-19-33(20-22-34)23-25-36/h6-7,9-10,24,29,36H,2-5,8,11-23,25-28H2,1H3,(H,32,37)/b7-6-,10-9-.
What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-5-oxopentanoate?
[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-5-oxopentanoate has a molecular weight of 549.80 g/mol, XLogP of 4.42, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-5-oxopentanoate is sourced from PubChem (CID 155015560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).