[2-(hydroxymethyl)-3-[(E)-3-pentylnon-2-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C36H64O5 — CID 176810777

IUPAC[2-(hydroxymethyl)-3-[(E)-3-pentylnon-2-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)COC(=O)/C=C(\CCCCC)CCCCCC
InChIInChI=1S/C36H64O5/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-22-25-28-35(38)40-31-34(30-37)32-41-36(39)29-33(26-23-9-6-3)27-24-11-8-5-2/h13-14,16-17,29,34,37H,4-12,15,18-28,30-32H2,1-3H3/b14-13-,17-16-,33-29+
InChIKeySYFOJJXEHZXNQI-KFNVDFGISA-N
MW576.90 g/mol
LogP9.97
Rot. Bonds29

About [2-(hydroxymethyl)-3-[(E)-3-pentylnon-2-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-(hydroxymethyl)-3-[(E)-3-pentylnon-2-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 176810777) has the molecular formula C36H64O5 and a molecular weight of 576.90 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-[(E)-3-pentylnon-2-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-[(E)-3-pentylnon-2-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID176810777
Molecular FormulaC36H64O5
Molecular Weight576.90 g/mol
Exact Mass576.48
IUPAC Name[2-(hydroxymethyl)-3-[(E)-3-pentylnon-2-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)COC(=O)/C=C(\CCCCC)CCCCCC
InChIInChI=1S/C36H64O5/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-22-25-28-35(38)40-31-34(30-37)32-41-36(39)29-33(26-23-9-6-3)27-24-11-8-5-2/h13-14,16-17,29,34,37H,4-12,15,18-28,30-32H2,1-3H3/b14-13-,17-16-,33-29+
InChIKeySYFOJJXEHZXNQI-KFNVDFGISA-N
XLogP9.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.90
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(hydroxymethyl)-3-[(E)-3-pentylnon-2-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 3-octylundec-2-enoate
CID 176810804
[2-[[(Z)-3-butyloct-2-enoyl]oxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 176810850
[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate
CID 172639333
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
CID 54244514
(2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate
CID 139669773
[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131801912
(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate
CID 118797232
[(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] hexacosanoate
CID 134724304
(1-decanoyloxy-3-hydroxypropan-2-yl) (13Z,16Z)-docosa-13,16-dienoate
CID 138290518
(1-hydroxy-3-icosa-8,11,14-trienoyloxypropan-2-yl) docosa-7,10,13,16-tetraenoate
CID 85034258
[(2S)-3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
CID 53478420

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-[(E)-3-pentylnon-2-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-(hydroxymethyl)-3-[(E)-3-pentylnon-2-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 176810777) is [2-(hydroxymethyl)-3-[(E)-3-pentylnon-2-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-(hydroxymethyl)-3-[(E)-3-pentylnon-2-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-(hydroxymethyl)-3-[(E)-3-pentylnon-2-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)COC(=O)/C=C(\CCCCC)CCCCCC.
What is the InChIKey of [2-(hydroxymethyl)-3-[(E)-3-pentylnon-2-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is SYFOJJXEHZXNQI-KFNVDFGISA-N. The full InChI is InChI=1S/C36H64O5/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-22-25-28-35(38)40-31-34(30-37)32-41-36(39)29-33(26-23-9-6-3)27-24-11-8-5-2/h13-14,16-17,29,34,37H,4-12,15,18-28,30-32H2,1-3H3/b14-13-,17-16-,33-29+.
What are the key properties of [2-(hydroxymethyl)-3-[(E)-3-pentylnon-2-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-(hydroxymethyl)-3-[(E)-3-pentylnon-2-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 576.90 g/mol, XLogP of 9.97, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-[(E)-3-pentylnon-2-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 176810777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).