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

C35H46O5 — CID 57398446

IUPAC[(2R,12Z,15Z)-2-benzoyloxy-4-oxohenicosa-12,15-dienyl] benzoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C[C@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C35H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-32(36)28-33(40-35(38)31-25-20-17-21-26-31)29-39-34(37)30-23-18-16-19-24-30/h6-7,9-10,16-21,23-26,33H,2-5,8,11-15,22,27-29H2,1H3/b7-6-,10-9-/t33-/m1/s1
InChIKeyRUDWRXXVYAYGMJ-QLXVIALPSA-N
MW546.75 g/mol
LogP8.84
Rot. Bonds21

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

[(2R,12Z,15Z)-2-benzoyloxy-4-oxohenicosa-12,15-dienyl] benzoate (PubChem CID 57398446) has the molecular formula C35H46O5 and a molecular weight of 546.75 g/mol. Its IUPAC name is [(2R,12Z,15Z)-2-benzoyloxy-4-oxohenicosa-12,15-dienyl] benzoate.

Molecular Properties

Compound Name[(2R,12Z,15Z)-2-benzoyloxy-4-oxohenicosa-12,15-dienyl] benzoate
PubChem CID57398446
Molecular FormulaC35H46O5
Molecular Weight546.75 g/mol
Exact Mass546.33
IUPAC Name[(2R,12Z,15Z)-2-benzoyloxy-4-oxohenicosa-12,15-dienyl] benzoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C[C@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C35H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-32(36)28-33(40-35(38)31-25-20-17-21-26-31)29-39-34(37)30-23-18-16-19-24-30/h6-7,9-10,16-21,23-26,33H,2-5,8,11-15,22,27-29H2,1H3/b7-6-,10-9-/t33-/m1/s1
InChIKeyRUDWRXXVYAYGMJ-QLXVIALPSA-N
XLogP8.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 58.84
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [(2R,12Z,15Z)-2-benzoyloxy-4-oxohenicosa-12,15-dienyl] benzoate?
The IUPAC name of [(2R,12Z,15Z)-2-benzoyloxy-4-oxohenicosa-12,15-dienyl] benzoate (CID 57398446) is [(2R,12Z,15Z)-2-benzoyloxy-4-oxohenicosa-12,15-dienyl] benzoate.
What is the SMILES notation for [(2R,12Z,15Z)-2-benzoyloxy-4-oxohenicosa-12,15-dienyl] benzoate?
The canonical SMILES for [(2R,12Z,15Z)-2-benzoyloxy-4-oxohenicosa-12,15-dienyl] benzoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)C[C@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,12Z,15Z)-2-benzoyloxy-4-oxohenicosa-12,15-dienyl] benzoate?
The InChIKey is RUDWRXXVYAYGMJ-QLXVIALPSA-N. The full InChI is InChI=1S/C35H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-32(36)28-33(40-35(38)31-25-20-17-21-26-31)29-39-34(37)30-23-18-16-19-24-30/h6-7,9-10,16-21,23-26,33H,2-5,8,11-15,22,27-29H2,1H3/b7-6-,10-9-/t33-/m1/s1.
What are the key properties of [(2R,12Z,15Z)-2-benzoyloxy-4-oxohenicosa-12,15-dienyl] benzoate?
[(2R,12Z,15Z)-2-benzoyloxy-4-oxohenicosa-12,15-dienyl] benzoate has a molecular weight of 546.75 g/mol, XLogP of 8.84, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,12Z,15Z)-2-benzoyloxy-4-oxohenicosa-12,15-dienyl] benzoate is sourced from PubChem (CID 57398446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).