(1-butanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C29H44O5 — CID 138310374

IUPAC(1-butanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CO)COC(=O)CCC
InChIInChI=1S/C29H44O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29(32)34-27(25-30)26-33-28(31)23-4-2/h5-6,8-9,11-12,14-15,17-18,20-21,27,30H,3-4,7,10,13,16,19,22-26H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyYZKYQTVPJPDQKC-YNUSHXQLSA-N
MW472.67 g/mol
LogP6.71
Rot. Bonds20

About (1-butanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

(1-butanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138310374) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is (1-butanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name(1-butanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
PubChem CID138310374
Molecular FormulaC29H44O5
Molecular Weight472.67 g/mol
Exact Mass472.32
IUPAC Name(1-butanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CO)COC(=O)CCC
InChIInChI=1S/C29H44O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29(32)34-27(25-30)26-33-28(31)23-4-2/h5-6,8-9,11-12,14-15,17-18,20-21,27,30H,3-4,7,10,13,16,19,22-26H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyYZKYQTVPJPDQKC-YNUSHXQLSA-N
XLogP6.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;ethanol
CID 174866283
(1-hexanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate
CID 138240215
[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] pentacosanoate
CID 138167439
[1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-hydroxypropan-2-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate
CID 134758319
[(2S)-1-docosa-4,7,10,13,16,19-hexaenoyloxy-3-hydroxypropan-2-yl] docosanoate
CID 162945281
[(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 134768017
[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate
CID 162807218
[(2S)-3-hydroxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 134761048
[(2S)-1-hydroxy-3-octadeca-6,9,12,15-tetraenoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate
CID 162810689
[(2S)-1-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 53478182
2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 165308031
[(2S)-3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 53478523

Frequently Asked Questions

What is the IUPAC name of (1-butanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of (1-butanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138310374) is (1-butanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for (1-butanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for (1-butanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CO)COC(=O)CCC.
What is the InChIKey of (1-butanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is YZKYQTVPJPDQKC-YNUSHXQLSA-N. The full InChI is InChI=1S/C29H44O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29(32)34-27(25-30)26-33-28(31)23-4-2/h5-6,8-9,11-12,14-15,17-18,20-21,27,30H,3-4,7,10,13,16,19,22-26H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-.
What are the key properties of (1-butanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
(1-butanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 472.67 g/mol, XLogP of 6.71, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138310374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).