1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C21H36O4 — CID 11646044

IUPAC1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CO)CO
InChIInChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,12-13,20,22-23H,2-5,8,11,14-19H2,1H3/b7-6-,10-9-,13-12-
InChIKeyBXAXVVVVPFELOK-QNEBEIHSSA-N
MW352.52 g/mol
LogP4.47
Rot. Bonds16

About 1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 11646044) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
PubChem CID11646044
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CO)CO
InChIInChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,12-13,20,22-23H,2-5,8,11,14-19H2,1H3/b7-6-,10-9-,13-12-
InChIKeyBXAXVVVVPFELOK-QNEBEIHSSA-N
XLogP4.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1,3-dihydroxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 11674746
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] docosa-7,10,13,16-tetraenoate
CID 162822255
(1-hexadecanoyloxy-3-hydroxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate
CID 14275381
[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 53478112
[(2S)-1-docosa-7,10,13,16-tetraenoyloxy-3-hydroxypropan-2-yl] docosa-13,16-dienoate
CID 162873098
[(2S)-1-hydroxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate
CID 134739539
(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

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 11646044) is 1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The InChIKey is BXAXVVVVPFELOK-QNEBEIHSSA-N. The full InChI is InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,12-13,20,22-23H,2-5,8,11,14-19H2,1H3/b7-6-,10-9-,13-12-.
What are the key properties of 1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 352.52 g/mol, XLogP of 4.47, 16 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 (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 11646044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).