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

C19H28O4 — CID 23424864

IUPAC[(1E,3E,6E)-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate
SMILESCC(=O)O/C=C/C(=C/OC(C)=O)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H28O4/c1-15(2)8-6-9-16(3)10-7-11-19(14-23-18(5)21)12-13-22-17(4)20/h8,10,12-14H,6-7,9,11H2,1-5H3/b13-12+,16-10+,19-14+
InChIKeyLGLHHRCOQKUINX-AUHCMFQASA-N
MW320.43 g/mol
LogP4.98
Rot. Bonds9

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

[(1E,3E,6E)-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate (PubChem CID 23424864) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is [(1E,3E,6E)-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate.

Molecular Properties

Compound Name[(1E,3E,6E)-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate
PubChem CID23424864
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name[(1E,3E,6E)-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate
SMILESCC(=O)O/C=C/C(=C/OC(C)=O)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H28O4/c1-15(2)8-6-9-16(3)10-7-11-19(14-23-18(5)21)12-13-22-17(4)20/h8,10,12-14H,6-7,9,11H2,1-5H3/b13-12+,16-10+,19-14+
InChIKeyLGLHHRCOQKUINX-AUHCMFQASA-N
XLogP4.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.98
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)-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate?
The IUPAC name of [(1E,3E,6E)-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate (CID 23424864) is [(1E,3E,6E)-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate.
What is the SMILES notation for [(1E,3E,6E)-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate?
The canonical SMILES for [(1E,3E,6E)-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate is CC(=O)O/C=C/C(=C/OC(C)=O)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(1E,3E,6E)-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate?
The InChIKey is LGLHHRCOQKUINX-AUHCMFQASA-N. The full InChI is InChI=1S/C19H28O4/c1-15(2)8-6-9-16(3)10-7-11-19(14-23-18(5)21)12-13-22-17(4)20/h8,10,12-14H,6-7,9,11H2,1-5H3/b13-12+,16-10+,19-14+.
What are the key properties of [(1E,3E,6E)-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate?
[(1E,3E,6E)-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate has a molecular weight of 320.43 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E,6E)-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate is sourced from PubChem (CID 23424864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).