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

C24H38O4 — CID 23424865

IUPAC[(1E,3E,6E,10E)-3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10-trienyl] acetate
SMILESCC(=O)O/C=C/C(=C/OC(C)=O)CC/C=C(\C)CC/C=C(\C)CCCC(C)C
InChIInChI=1S/C24H38O4/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/h12,14,16-19H,7-11,13,15H2,1-6H3/b17-16+,20-12+,21-14+,24-18+
InChIKeyRONBKDYTIJQQGC-ODLMHDCJSA-N
MW390.56 g/mol
LogP6.79
Rot. Bonds13

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

[(1E,3E,6E,10E)-3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10-trienyl] acetate (PubChem CID 23424865) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is [(1E,3E,6E,10E)-3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10-trienyl] acetate.

Molecular Properties

Compound Name[(1E,3E,6E,10E)-3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10-trienyl] acetate
PubChem CID23424865
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name[(1E,3E,6E,10E)-3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10-trienyl] acetate
SMILESCC(=O)O/C=C/C(=C/OC(C)=O)CC/C=C(\C)CC/C=C(\C)CCCC(C)C
InChIInChI=1S/C24H38O4/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/h12,14,16-19H,7-11,13,15H2,1-6H3/b17-16+,20-12+,21-14+,24-18+
InChIKeyRONBKDYTIJQQGC-ODLMHDCJSA-N
XLogP6.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.79
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 [(1E,3E,6E,10E)-3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10-trienyl] acetate?
The IUPAC name of [(1E,3E,6E,10E)-3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10-trienyl] acetate (CID 23424865) is [(1E,3E,6E,10E)-3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10-trienyl] acetate.
What is the SMILES notation for [(1E,3E,6E,10E)-3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10-trienyl] acetate?
The canonical SMILES for [(1E,3E,6E,10E)-3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10-trienyl] acetate is CC(=O)O/C=C/C(=C/OC(C)=O)CC/C=C(\C)CC/C=C(\C)CCCC(C)C.
What is the InChIKey of [(1E,3E,6E,10E)-3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10-trienyl] acetate?
The InChIKey is RONBKDYTIJQQGC-ODLMHDCJSA-N. The full InChI is InChI=1S/C24H38O4/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/h12,14,16-19H,7-11,13,15H2,1-6H3/b17-16+,20-12+,21-14+,24-18+.
What are the key properties of [(1E,3E,6E,10E)-3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10-trienyl] acetate?
[(1E,3E,6E,10E)-3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10-trienyl] acetate has a molecular weight of 390.56 g/mol, XLogP of 6.79, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E,6E,10E)-3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10-trienyl] acetate is sourced from PubChem (CID 23424865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).