[3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10,14-tetraenyl] acetate

C24H36O4 — CID 72738936

IUPAC[3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10,14-tetraenyl] acetate
SMILESCC(=O)OC=CC(=COC(C)=O)CCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C24H36O4/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-24(18-28-23(6)26)16-17-27-22(5)25/h10,12,14,16-18H,7-9,11,13,15H2,1-6H3
InChIKeyJPYKBSDTHJGBJW-UHFFFAOYSA-N
MW388.55 g/mol
LogP6.71
Rot. Bonds12

About [3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10,14-tetraenyl] acetate

[3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10,14-tetraenyl] acetate (PubChem CID 72738936) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is [3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10,14-tetraenyl] acetate.

Molecular Properties

Compound Name[3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10,14-tetraenyl] acetate
PubChem CID72738936
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name[3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10,14-tetraenyl] acetate
SMILESCC(=O)OC=CC(=COC(C)=O)CCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C24H36O4/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-24(18-28-23(6)26)16-17-27-22(5)25/h10,12,14,16-18H,7-9,11,13,15H2,1-6H3
InChIKeyJPYKBSDTHJGBJW-UHFFFAOYSA-N
XLogP6.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 [3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10,14-tetraenyl] acetate?
The IUPAC name of [3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10,14-tetraenyl] acetate (CID 72738936) is [3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10,14-tetraenyl] acetate.
What is the SMILES notation for [3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10,14-tetraenyl] acetate?
The canonical SMILES for [3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10,14-tetraenyl] acetate is CC(=O)OC=CC(=COC(C)=O)CCC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of [3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10,14-tetraenyl] acetate?
The InChIKey is JPYKBSDTHJGBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O4/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-24(18-28-23(6)26)16-17-27-22(5)25/h10,12,14,16-18H,7-9,11,13,15H2,1-6H3.
What are the key properties of [3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10,14-tetraenyl] acetate?
[3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10,14-tetraenyl] acetate has a molecular weight of 388.55 g/mol, XLogP of 6.71, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10,14-tetraenyl] acetate is sourced from PubChem (CID 72738936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).