[(12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl] acetate

C23H40O4 — CID 44584048

IUPAC[(12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl] acetate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)CC(CO)OC(C)=O
InChIInChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)19-23(20-24)27-21(2)25/h7-8,10-11,23-24H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-
InChIKeyZAIRPZJGPNIHRZ-NQLNTKRDSA-N
MW380.57 g/mol
LogP5.68
Rot. Bonds18

About [(12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl] acetate

[(12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl] acetate (PubChem CID 44584048) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is [(12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl] acetate.

Molecular Properties

Compound Name[(12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl] acetate
PubChem CID44584048
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name[(12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl] acetate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)CC(CO)OC(C)=O
InChIInChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)19-23(20-24)27-21(2)25/h7-8,10-11,23-24H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-
InChIKeyZAIRPZJGPNIHRZ-NQLNTKRDSA-N
XLogP5.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.68
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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Frequently Asked Questions

What is the IUPAC name of [(12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl] acetate?
The IUPAC name of [(12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl] acetate (CID 44584048) is [(12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl] acetate.
What is the SMILES notation for [(12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl] acetate?
The canonical SMILES for [(12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl] acetate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)CC(CO)OC(C)=O.
What is the InChIKey of [(12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl] acetate?
The InChIKey is ZAIRPZJGPNIHRZ-NQLNTKRDSA-N. The full InChI is InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)19-23(20-24)27-21(2)25/h7-8,10-11,23-24H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-.
What are the key properties of [(12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl] acetate?
[(12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl] acetate has a molecular weight of 380.57 g/mol, XLogP of 5.68, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl] acetate is sourced from PubChem (CID 44584048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).