[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-4,7,11-trimethyldodeca-1,6-dien-8-ynyl] acetate

C22H30O6 — CID 101023989

IUPAC[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-4,7,11-trimethyldodeca-1,6-dien-8-ynyl] acetate
SMILESCC(=O)O/C=C(/C=C/OC(C)=O)[C@](C)(C/C=C(\C)C#CCC(C)C)OC(C)=O
InChIInChI=1S/C22H30O6/c1-16(2)9-8-10-17(3)11-13-22(7,28-20(6)25)21(15-27-19(5)24)12-14-26-18(4)23/h11-12,14-16H,9,13H2,1-7H3/b14-12+,17-11+,21-15-/t22-/m0/s1
InChIKeyMHQRAJZYDRZVOC-VNLOFHKPSA-N
MW390.48 g/mol
LogP4.22
Rot. Bonds8

About [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-4,7,11-trimethyldodeca-1,6-dien-8-ynyl] acetate

[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-4,7,11-trimethyldodeca-1,6-dien-8-ynyl] acetate (PubChem CID 101023989) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-4,7,11-trimethyldodeca-1,6-dien-8-ynyl] acetate.

Molecular Properties

Compound Name[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-4,7,11-trimethyldodeca-1,6-dien-8-ynyl] acetate
PubChem CID101023989
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-4,7,11-trimethyldodeca-1,6-dien-8-ynyl] acetate
SMILESCC(=O)O/C=C(/C=C/OC(C)=O)[C@](C)(C/C=C(\C)C#CCC(C)C)OC(C)=O
InChIInChI=1S/C22H30O6/c1-16(2)9-8-10-17(3)11-13-22(7,28-20(6)25)21(15-27-19(5)24)12-14-26-18(4)23/h11-12,14-16H,9,13H2,1-7H3/b14-12+,17-11+,21-15-/t22-/m0/s1
InChIKeyMHQRAJZYDRZVOC-VNLOFHKPSA-N
XLogP4.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.22
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,6,10-Dodecatrien-8-yne-1,4-diol, 3-[(acetyloxy)methylene]-7,11-dimethyl-, 1,4-diacetate, (1E,3Z,6E)-
CID 11314817
[4-Acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trien-8-ynyl] acetate
CID 354376
Caulerpenyne
CID 5311436
[(1E,3Z,4R,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate
CID 101388397
[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-9-[(2R)-3,3-dimethyloxiran-2-yl]-7-methylnona-1,6-dien-8-ynyl] acetate
CID 162989884
[(1Z,3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trien-8-ynyl] acetate
CID 5813485
[(1Z,3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate
CID 11280387
[(1E,3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate
CID 11463075
[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate
CID 101388396
[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyl-10-oxododeca-1,6-dien-8-ynyl] acetate
CID 100938606
3-Acetyloxytetradeca-1,3-dien-8,10-diynyl acetate
CID 54267231
[4-Acetyloxy-3-(acetyloxymethylidene)-4,7,11-trimethyldodeca-1,6-dien-8-ynyl] acetate
CID 163004723

Frequently Asked Questions

What is the IUPAC name of [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-4,7,11-trimethyldodeca-1,6-dien-8-ynyl] acetate?
The IUPAC name of [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-4,7,11-trimethyldodeca-1,6-dien-8-ynyl] acetate (CID 101023989) is [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-4,7,11-trimethyldodeca-1,6-dien-8-ynyl] acetate.
What is the SMILES notation for [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-4,7,11-trimethyldodeca-1,6-dien-8-ynyl] acetate?
The canonical SMILES for [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-4,7,11-trimethyldodeca-1,6-dien-8-ynyl] acetate is CC(=O)O/C=C(/C=C/OC(C)=O)[C@](C)(C/C=C(\C)C#CCC(C)C)OC(C)=O.
What is the InChIKey of [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-4,7,11-trimethyldodeca-1,6-dien-8-ynyl] acetate?
The InChIKey is MHQRAJZYDRZVOC-VNLOFHKPSA-N. The full InChI is InChI=1S/C22H30O6/c1-16(2)9-8-10-17(3)11-13-22(7,28-20(6)25)21(15-27-19(5)24)12-14-26-18(4)23/h11-12,14-16H,9,13H2,1-7H3/b14-12+,17-11+,21-15-/t22-/m0/s1.
What are the key properties of [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-4,7,11-trimethyldodeca-1,6-dien-8-ynyl] acetate?
[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-4,7,11-trimethyldodeca-1,6-dien-8-ynyl] acetate has a molecular weight of 390.48 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-4,7,11-trimethyldodeca-1,6-dien-8-ynyl] acetate is sourced from PubChem (CID 101023989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).