[(1E,3E,7R,10E)-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,10,14-trienyl] acetate

C24H36O5 — CID 162929628

IUPAC[(1E,3E,7R,10E)-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,10,14-trienyl] acetate
SMILESCC(=O)O/C=C/C(=C/OC(C)=O)CCC[C@@H](C=O)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H36O5/c1-19(2)9-6-10-20(3)11-7-12-23(17-25)13-8-14-24(18-29-22(5)27)15-16-28-21(4)26/h9,11,15-18,23H,6-8,10,12-14H2,1-5H3/b16-15+,20-11+,24-18+/t23-/m0/s1
InChIKeyDCQMGZPVUPLZDY-UQRHOHPASA-N
MW404.55 g/mol
LogP5.97
Rot. Bonds14

About [(1E,3E,7R,10E)-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,10,14-trienyl] acetate

[(1E,3E,7R,10E)-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,10,14-trienyl] acetate (PubChem CID 162929628) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is [(1E,3E,7R,10E)-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,10,14-trienyl] acetate.

Molecular Properties

Compound Name[(1E,3E,7R,10E)-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,10,14-trienyl] acetate
PubChem CID162929628
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name[(1E,3E,7R,10E)-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,10,14-trienyl] acetate
SMILESCC(=O)O/C=C/C(=C/OC(C)=O)CCC[C@@H](C=O)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H36O5/c1-19(2)9-6-10-20(3)11-7-12-23(17-25)13-8-14-24(18-29-22(5)27)15-16-28-21(4)26/h9,11,15-18,23H,6-8,10,12-14H2,1-5H3/b16-15+,20-11+,24-18+/t23-/m0/s1
InChIKeyDCQMGZPVUPLZDY-UQRHOHPASA-N
XLogP5.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1E,3E,7R,10E)-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,10,14-trienyl] acetate?
The IUPAC name of [(1E,3E,7R,10E)-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,10,14-trienyl] acetate (CID 162929628) is [(1E,3E,7R,10E)-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,10,14-trienyl] acetate.
What is the SMILES notation for [(1E,3E,7R,10E)-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,10,14-trienyl] acetate?
The canonical SMILES for [(1E,3E,7R,10E)-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,10,14-trienyl] acetate is CC(=O)O/C=C/C(=C/OC(C)=O)CCC[C@@H](C=O)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(1E,3E,7R,10E)-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,10,14-trienyl] acetate?
The InChIKey is DCQMGZPVUPLZDY-UQRHOHPASA-N. The full InChI is InChI=1S/C24H36O5/c1-19(2)9-6-10-20(3)11-7-12-23(17-25)13-8-14-24(18-29-22(5)27)15-16-28-21(4)26/h9,11,15-18,23H,6-8,10,12-14H2,1-5H3/b16-15+,20-11+,24-18+/t23-/m0/s1.
What are the key properties of [(1E,3E,7R,10E)-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,10,14-trienyl] acetate?
[(1E,3E,7R,10E)-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,10,14-trienyl] acetate has a molecular weight of 404.55 g/mol, XLogP of 5.97, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E,7R,10E)-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,10,14-trienyl] acetate is sourced from PubChem (CID 162929628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).