[(1E,3Z,6E,8E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,8,10-tetraenyl] acetate

C21H28O6 — CID 5281528

IUPAC[(1E,3Z,6E,8E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,8,10-tetraenyl] acetate
SMILESCC(=O)O/C=C(/C=C/OC(C)=O)C(C/C=C(C)/C=C/C=C(C)C)OC(C)=O
InChIInChI=1S/C21H28O6/c1-15(2)8-7-9-16(3)10-11-21(27-19(6)24)20(14-26-18(5)23)12-13-25-17(4)22/h7-10,12-14,21H,11H2,1-6H3/b9-7+,13-12+,16-10+,20-14-
InChIKeyBQBCCTYBKVNOPS-ZRRPUCMRSA-N
MW376.45 g/mol
LogP4.30
Rot. Bonds9

About [(1E,3Z,6E,8E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,8,10-tetraenyl] acetate

[(1E,3Z,6E,8E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,8,10-tetraenyl] acetate (PubChem CID 5281528) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is [(1E,3Z,6E,8E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,8,10-tetraenyl] acetate.

Molecular Properties

Compound Name[(1E,3Z,6E,8E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,8,10-tetraenyl] acetate
PubChem CID5281528
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name[(1E,3Z,6E,8E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,8,10-tetraenyl] acetate
SMILESCC(=O)O/C=C(/C=C/OC(C)=O)C(C/C=C(C)/C=C/C=C(C)C)OC(C)=O
InChIInChI=1S/C21H28O6/c1-15(2)8-7-9-16(3)10-11-21(27-19(6)24)20(14-26-18(5)23)12-13-25-17(4)22/h7-10,12-14,21H,11H2,1-6H3/b9-7+,13-12+,16-10+,20-14-
InChIKeyBQBCCTYBKVNOPS-ZRRPUCMRSA-N
XLogP4.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1E,3Z,6E,8E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,8,10-tetraenyl] acetate?
The IUPAC name of [(1E,3Z,6E,8E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,8,10-tetraenyl] acetate (CID 5281528) is [(1E,3Z,6E,8E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,8,10-tetraenyl] acetate.
What is the SMILES notation for [(1E,3Z,6E,8E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,8,10-tetraenyl] acetate?
The canonical SMILES for [(1E,3Z,6E,8E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,8,10-tetraenyl] acetate is CC(=O)O/C=C(/C=C/OC(C)=O)C(C/C=C(C)/C=C/C=C(C)C)OC(C)=O.
What is the InChIKey of [(1E,3Z,6E,8E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,8,10-tetraenyl] acetate?
The InChIKey is BQBCCTYBKVNOPS-ZRRPUCMRSA-N. The full InChI is InChI=1S/C21H28O6/c1-15(2)8-7-9-16(3)10-11-21(27-19(6)24)20(14-26-18(5)23)12-13-25-17(4)22/h7-10,12-14,21H,11H2,1-6H3/b9-7+,13-12+,16-10+,20-14-.
What are the key properties of [(1E,3Z,6E,8E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,8,10-tetraenyl] acetate?
[(1E,3Z,6E,8E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,8,10-tetraenyl] acetate has a molecular weight of 376.45 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3Z,6E,8E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,8,10-tetraenyl] acetate is sourced from PubChem (CID 5281528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).