(1-hydroxy-3-propanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate

C32H58O5 — CID 138180264

IUPAC(1-hydroxy-3-propanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate
SMILESCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CC
InChIInChI=1S/C32H58O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32(35)37-30(28-33)29-36-31(34)4-2/h10-11,13-14,30,33H,3-9,12,15-29H2,1-2H3/b11-10-,14-13-
InChIKeyIRXMQBBMRNBSLX-XVTLYKPTSA-N
MW522.81 g/mol
LogP8.78
Rot. Bonds27

About (1-hydroxy-3-propanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate

(1-hydroxy-3-propanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate (PubChem CID 138180264) has the molecular formula C32H58O5 and a molecular weight of 522.81 g/mol. Its IUPAC name is (1-hydroxy-3-propanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate.

Molecular Properties

Compound Name(1-hydroxy-3-propanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate
PubChem CID138180264
Molecular FormulaC32H58O5
Molecular Weight522.81 g/mol
Exact Mass522.43
IUPAC Name(1-hydroxy-3-propanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate
SMILESCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CC
InChIInChI=1S/C32H58O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32(35)37-30(28-33)29-36-31(34)4-2/h10-11,13-14,30,33H,3-9,12,15-29H2,1-2H3/b11-10-,14-13-
InChIKeyIRXMQBBMRNBSLX-XVTLYKPTSA-N
XLogP8.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.81
LogP ≤ 58.78
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) (13Z,16Z)-docosa-13,16-dienoate
CID 138296601
[(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] hexacosanoate
CID 134724304
(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
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 53478222
[(2S)-1-hydroxy-3-octadeca-6,9,12-trienoyloxypropan-2-yl] docosa-7,10,13,16-tetraenoate
CID 162999472

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-propanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate?
The IUPAC name of (1-hydroxy-3-propanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate (CID 138180264) is (1-hydroxy-3-propanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate.
What is the SMILES notation for (1-hydroxy-3-propanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate?
The canonical SMILES for (1-hydroxy-3-propanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CC.
What is the InChIKey of (1-hydroxy-3-propanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate?
The InChIKey is IRXMQBBMRNBSLX-XVTLYKPTSA-N. The full InChI is InChI=1S/C32H58O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32(35)37-30(28-33)29-36-31(34)4-2/h10-11,13-14,30,33H,3-9,12,15-29H2,1-2H3/b11-10-,14-13-.
What are the key properties of (1-hydroxy-3-propanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate?
(1-hydroxy-3-propanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate has a molecular weight of 522.81 g/mol, XLogP of 8.78, 27 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) (15Z,18Z)-hexacosa-15,18-dienoate is sourced from PubChem (CID 138180264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).