(1-hydroxy-3-propanoyloxypropan-2-yl) (13Z,16Z)-docosa-13,16-dienoate

C28H50O5 — CID 138296601

IUPAC(1-hydroxy-3-propanoyloxypropan-2-yl) (13Z,16Z)-docosa-13,16-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CO)COC(=O)CC
InChIInChI=1S/C28H50O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(31)33-26(24-29)25-32-27(30)4-2/h8-9,11-12,26,29H,3-7,10,13-25H2,1-2H3/b9-8-,12-11-
InChIKeyXITFZHHGHXTTBM-MURFETPASA-N
MW466.70 g/mol
LogP7.22
Rot. Bonds23

About (1-hydroxy-3-propanoyloxypropan-2-yl) (13Z,16Z)-docosa-13,16-dienoate

(1-hydroxy-3-propanoyloxypropan-2-yl) (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 138296601) has the molecular formula C28H50O5 and a molecular weight of 466.70 g/mol. Its IUPAC name is (1-hydroxy-3-propanoyloxypropan-2-yl) (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

Compound Name(1-hydroxy-3-propanoyloxypropan-2-yl) (13Z,16Z)-docosa-13,16-dienoate
PubChem CID138296601
Molecular FormulaC28H50O5
Molecular Weight466.70 g/mol
Exact Mass466.37
IUPAC Name(1-hydroxy-3-propanoyloxypropan-2-yl) (13Z,16Z)-docosa-13,16-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CO)COC(=O)CC
InChIInChI=1S/C28H50O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(31)33-26(24-29)25-32-27(30)4-2/h8-9,11-12,26,29H,3-7,10,13-25H2,1-2H3/b9-8-,12-11-
InChIKeyXITFZHHGHXTTBM-MURFETPASA-N
XLogP7.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.70
LogP ≤ 57.22
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'}

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Related Compounds

(1-hydroxy-3-propanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate
CID 138180264
[(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hydroxypropyl] tetracosanoate
CID 53478563
[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-11,14-dienoate
CID 163016599
[(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
CID 134779403
(1-dodecanoyloxy-3-hydroxypropan-2-yl) (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138212469
(1-hydroxy-3-nonadecanoyloxypropan-2-yl) (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138132206
[(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate
CID 134776609
[(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] tetracosanoate
CID 134724935
(1-hydroxy-3-pentadecanoyloxypropan-2-yl) (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
CID 164504879
[(2S)-3-hydroxy-2-octadec-11-enoyloxypropyl] docosa-7,10,13,16-tetraenoate
CID 162810939
[(2S)-3-hydroxy-2-octadeca-6,9,12-trienoyloxypropyl] docosa-13,16-dienoate
CID 163078626
[(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-octadec-11-enoate
CID 134751030

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-propanoyloxypropan-2-yl) (13Z,16Z)-docosa-13,16-dienoate?
The IUPAC name of (1-hydroxy-3-propanoyloxypropan-2-yl) (13Z,16Z)-docosa-13,16-dienoate (CID 138296601) is (1-hydroxy-3-propanoyloxypropan-2-yl) (13Z,16Z)-docosa-13,16-dienoate.
What is the SMILES notation for (1-hydroxy-3-propanoyloxypropan-2-yl) (13Z,16Z)-docosa-13,16-dienoate?
The canonical SMILES for (1-hydroxy-3-propanoyloxypropan-2-yl) (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CO)COC(=O)CC.
What is the InChIKey of (1-hydroxy-3-propanoyloxypropan-2-yl) (13Z,16Z)-docosa-13,16-dienoate?
The InChIKey is XITFZHHGHXTTBM-MURFETPASA-N. The full InChI is InChI=1S/C28H50O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(31)33-26(24-29)25-32-27(30)4-2/h8-9,11-12,26,29H,3-7,10,13-25H2,1-2H3/b9-8-,12-11-.
What are the key properties of (1-hydroxy-3-propanoyloxypropan-2-yl) (13Z,16Z)-docosa-13,16-dienoate?
(1-hydroxy-3-propanoyloxypropan-2-yl) (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 466.70 g/mol, XLogP of 7.22, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-propanoyloxypropan-2-yl) (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 138296601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).