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

C21H30O6 — CID 101388397

IUPAC[(1E,3Z,4R,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate
SMILESCC(=O)O/C=C(/C=C/OC(C)=O)[C@@H](C/C=C(\C)CCC=C(C)C)OC(C)=O
InChIInChI=1S/C21H30O6/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/h8,10,12-14,21H,7,9,11H2,1-6H3/b13-12+,16-10+,20-14-/t21-/m1/s1
InChIKeyMSBZHQYYFGFGFP-OOCDQSMNSA-N
MW378.47 g/mol
LogP4.52
Rot. Bonds10

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

[(1E,3Z,4R,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate (PubChem CID 101388397) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is [(1E,3Z,4R,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate.

Molecular Properties

Compound Name[(1E,3Z,4R,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate
PubChem CID101388397
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name[(1E,3Z,4R,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate
SMILESCC(=O)O/C=C(/C=C/OC(C)=O)[C@@H](C/C=C(\C)CCC=C(C)C)OC(C)=O
InChIInChI=1S/C21H30O6/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/h8,10,12-14,21H,7,9,11H2,1-6H3/b13-12+,16-10+,20-14-/t21-/m1/s1
InChIKeyMSBZHQYYFGFGFP-OOCDQSMNSA-N
XLogP4.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.52
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1E,3Z,4R,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1E,3Z,4R,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate?
The IUPAC name of [(1E,3Z,4R,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate (CID 101388397) is [(1E,3Z,4R,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate.
What is the SMILES notation for [(1E,3Z,4R,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate?
The canonical SMILES for [(1E,3Z,4R,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate is CC(=O)O/C=C(/C=C/OC(C)=O)[C@@H](C/C=C(\C)CCC=C(C)C)OC(C)=O.
What is the InChIKey of [(1E,3Z,4R,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate?
The InChIKey is MSBZHQYYFGFGFP-OOCDQSMNSA-N. The full InChI is InChI=1S/C21H30O6/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/h8,10,12-14,21H,7,9,11H2,1-6H3/b13-12+,16-10+,20-14-/t21-/m1/s1.
What are the key properties of [(1E,3Z,4R,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate?
[(1E,3Z,4R,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate has a molecular weight of 378.47 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3Z,4R,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate is sourced from PubChem (CID 101388397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).