[(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] benzoate

C28H42O4 — CID 57393198

IUPAC[(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] benzoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C[C@@H](O)COC(=O)c1ccccc1
InChIInChI=1S/C28H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)23-27(30)24-32-28(31)25-20-17-16-18-21-25/h6-7,9-10,16-18,20-21,27,30H,2-5,8,11-15,19,22-24H2,1H3/b7-6-,10-9-/t27-/m1/s1
InChIKeyKWLCXZCGZVVJRD-IQZSKYRKSA-N
MW442.64 g/mol
LogP6.98
Rot. Bonds19

About [(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] benzoate

[(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] benzoate (PubChem CID 57393198) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is [(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] benzoate.

Molecular Properties

Compound Name[(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] benzoate
PubChem CID57393198
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name[(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] benzoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C[C@@H](O)COC(=O)c1ccccc1
InChIInChI=1S/C28H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)23-27(30)24-32-28(31)25-20-17-16-18-21-25/h6-7,9-10,16-18,20-21,27,30H,2-5,8,11-15,19,22-24H2,1H3/b7-6-,10-9-/t27-/m1/s1
InChIKeyKWLCXZCGZVVJRD-IQZSKYRKSA-N
XLogP6.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.98
H-Bond Donors ≤ 51
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

(13Z,16Z)-3-hydroxydocosa-13,16-dien-5-one
CID 58736787
[(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate
CID 71308686
(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
CID 54244514
(2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate
CID 139669773
[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131801912
(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate
CID 118797232
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 131801703
disodium;hydride;[(Z)-octadec-9-enoyl] benzoate
CID 173427175
2-(1-octadec-9-enoyloxyethoxy)ethyl benzoate
CID 70621057
[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CID 131801944
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069

Frequently Asked Questions

What is the IUPAC name of [(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] benzoate?
The IUPAC name of [(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] benzoate (CID 57393198) is [(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] benzoate.
What is the SMILES notation for [(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] benzoate?
The canonical SMILES for [(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] benzoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)C[C@@H](O)COC(=O)c1ccccc1.
What is the InChIKey of [(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] benzoate?
The InChIKey is KWLCXZCGZVVJRD-IQZSKYRKSA-N. The full InChI is InChI=1S/C28H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)23-27(30)24-32-28(31)25-20-17-16-18-21-25/h6-7,9-10,16-18,20-21,27,30H,2-5,8,11-15,19,22-24H2,1H3/b7-6-,10-9-/t27-/m1/s1.
What are the key properties of [(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] benzoate?
[(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] benzoate has a molecular weight of 442.64 g/mol, XLogP of 6.98, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] benzoate is sourced from PubChem (CID 57393198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).