1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-propyldocosa-4,7,10,13,16,19-hexaenoate

C28H44O4 — CID 87473933

IUPAC1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-propyldocosa-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/CC(CCC)C(=O)OC(CO)CO
InChIInChI=1S/C28H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(22-4-2)28(31)32-27(24-29)25-30/h5-6,8-9,11-12,14-15,17-18,20-21,26-27,29-30H,3-4,7,10,13,16,19,22-25H2,1-2H3/b6-5+,9-8+,12-11+,15-14+,18-17+,21-20+
InChIKeyFEKINCXYQQOFPF-YATCGRJWSA-N
MW444.66 g/mol
LogP6.39
Rot. Bonds19

About 1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-propyldocosa-4,7,10,13,16,19-hexaenoate

1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-propyldocosa-4,7,10,13,16,19-hexaenoate (PubChem CID 87473933) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-propyldocosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-propyldocosa-4,7,10,13,16,19-hexaenoate
PubChem CID87473933
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Name1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-propyldocosa-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/CC(CCC)C(=O)OC(CO)CO
InChIInChI=1S/C28H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(22-4-2)28(31)32-27(24-29)25-30/h5-6,8-9,11-12,14-15,17-18,20-21,26-27,29-30H,3-4,7,10,13,16,19,22-25H2,1-2H3/b6-5+,9-8+,12-11+,15-14+,18-17+,21-20+
InChIKeyFEKINCXYQQOFPF-YATCGRJWSA-N
XLogP6.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
CID 42605702
ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate
CID 59187782
1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethoxydocosa-4,7,10,13,16,19-hexaenoate
CID 87472677
ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
CID 91354101
(4Z,7Z,10Z,13Z,16Z,19Z)-2-methoxydocosa-4,7,10,13,16,19-hexaen-1-ol
CID 25122253
2-methoxydocosa-4,7,10,13,16,19-hexaen-1-ol
CID 91147022
ethyl 2-propyloct-5-enoate
CID 140550038
4-[[3-(1,3-dihydroxypropan-2-yloxycarbonyl)-5-(docosa-4,7,10,13,16,19-hexaenoylamino)pentyl]amino]-4-oxobut-2-enoic acid
CID 123298917
1,3-dihydroxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 11674746
[(2S)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hydroxypropan-2-yl] docosanoate
CID 157004903
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
CID 157003862
[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
CID 157004486

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-propyldocosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-propyldocosa-4,7,10,13,16,19-hexaenoate (CID 87473933) is 1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-propyldocosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-propyldocosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-propyldocosa-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/CC(CCC)C(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-propyldocosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is FEKINCXYQQOFPF-YATCGRJWSA-N. The full InChI is InChI=1S/C28H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(22-4-2)28(31)32-27(24-29)25-30/h5-6,8-9,11-12,14-15,17-18,20-21,26-27,29-30H,3-4,7,10,13,16,19,22-25H2,1-2H3/b6-5+,9-8+,12-11+,15-14+,18-17+,21-20+.
What are the key properties of 1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-propyldocosa-4,7,10,13,16,19-hexaenoate?
1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-propyldocosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 444.66 g/mol, XLogP of 6.39, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-propyldocosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 87473933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).