5-(1,3-dioxolan-2-yl)pentan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C26H44O4 — CID 11339179

IUPAC5-(1,3-dioxolan-2-yl)pentan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(C)CCCC1OCCO1
InChIInChI=1S/C26H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(27)30-24(2)19-18-21-26-28-22-23-29-26/h4-5,7-8,10-11,24,26H,3,6,9,12-23H2,1-2H3/b5-4-,8-7-,11-10-
InChIKeySSWQBJRIMPBVST-YSTUJMKBSA-N
MW420.63 g/mol
LogP7.05
Rot. Bonds18

About 5-(1,3-dioxolan-2-yl)pentan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

5-(1,3-dioxolan-2-yl)pentan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 11339179) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-yl)pentan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-yl)pentan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID11339179
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name5-(1,3-dioxolan-2-yl)pentan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(C)CCCC1OCCO1
InChIInChI=1S/C26H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(27)30-24(2)19-18-21-26-28-22-23-29-26/h4-5,7-8,10-11,24,26H,3,6,9,12-23H2,1-2H3/b5-4-,8-7-,11-10-
InChIKeySSWQBJRIMPBVST-YSTUJMKBSA-N
XLogP7.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(1,3-dioxolan-2-yl)pentan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate with MolForge

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Related Compounds

Sucrose Oleate
CID 6438037
Tetrahydrofurfuryl oleate
CID 5354270
Npc150327
CID 5284448
(1R,6E,13R,15S,16R,17S)-16,17-dimethoxy-15-octoxy-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione
CID 49866205
(Z)-15-(2-ethyl-1,3-dioxolan-2-yl)pentadec-9-enoic acid
CID 52943700
[(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
CID 127025271
(9Z,12R)-12-Hydroxyoctadec-9-enoic acid--beta-D-fructofuranosyl alpha-D-glucopyranoside (1/1)
CID 154734500
[2-Hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate
CID 162871951
[2-Hexadec-9-enoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] hexadecanoate
CID 162985910
[2-Hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(formyloxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate
CID 163030555
[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxyoxan-4-yl] (Z)-octadec-9-enoate
CID 20841715
Glucopyranosyl oleate
CID 22833495

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxolan-2-yl)pentan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of 5-(1,3-dioxolan-2-yl)pentan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 11339179) is 5-(1,3-dioxolan-2-yl)pentan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for 5-(1,3-dioxolan-2-yl)pentan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for 5-(1,3-dioxolan-2-yl)pentan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(C)CCCC1OCCO1.
What is the InChIKey of 5-(1,3-dioxolan-2-yl)pentan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is SSWQBJRIMPBVST-YSTUJMKBSA-N. The full InChI is InChI=1S/C26H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(27)30-24(2)19-18-21-26-28-22-23-29-26/h4-5,7-8,10-11,24,26H,3,6,9,12-23H2,1-2H3/b5-4-,8-7-,11-10-.
What are the key properties of 5-(1,3-dioxolan-2-yl)pentan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
5-(1,3-dioxolan-2-yl)pentan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 420.63 g/mol, XLogP of 7.05, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxolan-2-yl)pentan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 11339179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).