1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate

C42H76O8 — CID 171042175

IUPAC1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO.CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/2C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h2*6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b2*7-6-,10-9-
InChIKeyUNSPCOXBTJAMFV-XRHABHTOSA-N
MW709.06 g/mol
LogP9.39
Rot. Bonds34

About 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate

1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 171042175) has the molecular formula C42H76O8 and a molecular weight of 709.06 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID171042175
Molecular FormulaC42H76O8
Molecular Weight709.06 g/mol
Exact Mass708.55
IUPAC Name1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO.CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/2C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h2*6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b2*7-6-,10-9-
InChIKeyUNSPCOXBTJAMFV-XRHABHTOSA-N
XLogP9.39
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.06
LogP ≤ 59.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
(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
(1-hydroxy-3-nonanoyloxypropan-2-yl) (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138298418
[(2S)-3-hydroxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate
CID 134754644
[(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
CID 134763483
[(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate
CID 134754178
[(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 53478127
[1-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate
CID 138128569
(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

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate (CID 171042175) is 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO.CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is UNSPCOXBTJAMFV-XRHABHTOSA-N. The full InChI is InChI=1S/2C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h2*6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b2*7-6-,10-9-.
What are the key properties of 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate?
1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 709.06 g/mol, XLogP of 9.39, 34 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 171042175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).