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

C21H26O6 — CID 6369364

IUPAC[(1E,3E,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trien-8-ynyl] acetate
SMILESCC(=O)O/C=C/C(=C\OC(C)=O)C(C/C=C(\C)C#CC=C(C)C)OC(C)=O
InChIInChI=1S/C21H26O6/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,11H2,1-6H3/b13-12+,16-10+,20-14+
InChIKeyINZBEAIXTUMDIW-UJKGDMKZSA-N
MW374.43 g/mol
LogP3.75
Rot. Bonds7

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

[(1E,3E,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trien-8-ynyl] acetate (PubChem CID 6369364) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is [(1E,3E,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trien-8-ynyl] acetate.

Molecular Properties

Compound Name[(1E,3E,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trien-8-ynyl] acetate
PubChem CID6369364
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name[(1E,3E,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trien-8-ynyl] acetate
SMILESCC(=O)O/C=C/C(=C\OC(C)=O)C(C/C=C(\C)C#CC=C(C)C)OC(C)=O
InChIInChI=1S/C21H26O6/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,11H2,1-6H3/b13-12+,16-10+,20-14+
InChIKeyINZBEAIXTUMDIW-UJKGDMKZSA-N
XLogP3.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.75
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

1,5,7-Octatrien-3-ol, 2,6-dimethyl-, 3-acetate, (5E)-
CID 6437751
1,6,10-Dodecatrien-8-yne-1,4-diol, 3-[(acetyloxy)methylene]-7,11-dimethyl-, 1,4-diacetate, (1E,3Z,6E)-
CID 11314817
[(8E,10E,12E)-14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl] acetate
CID 44559587
[4-Acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trien-8-ynyl] acetate
CID 354376
Caulerpenyne
CID 5311436
[(1E,3Z,4S,6E,10E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyl-12-oxododeca-1,6,10-trien-8-ynyl] acetate
CID 21773731
[(8E,10E,12E,14R)-14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl] acetate
CID 15504764
[(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate
CID 53261491
[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-4,7,11-trimethyldodeca-1,6-dien-8-ynyl] acetate
CID 101023989
[(1E,3Z,4R,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate
CID 101388397
[(3S,8S)-8-acetyloxypentadeca-1,9-dien-4,6-diyn-3-yl] acetate
CID 162916026
[(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

Frequently Asked Questions

What is the IUPAC name of [(1E,3E,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trien-8-ynyl] acetate?
The IUPAC name of [(1E,3E,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trien-8-ynyl] acetate (CID 6369364) is [(1E,3E,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trien-8-ynyl] acetate.
What is the SMILES notation for [(1E,3E,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trien-8-ynyl] acetate?
The canonical SMILES for [(1E,3E,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trien-8-ynyl] acetate is CC(=O)O/C=C/C(=C\OC(C)=O)C(C/C=C(\C)C#CC=C(C)C)OC(C)=O.
What is the InChIKey of [(1E,3E,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trien-8-ynyl] acetate?
The InChIKey is INZBEAIXTUMDIW-UJKGDMKZSA-N. The full InChI is InChI=1S/C21H26O6/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,11H2,1-6H3/b13-12+,16-10+,20-14+.
What are the key properties of [(1E,3E,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trien-8-ynyl] acetate?
[(1E,3E,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trien-8-ynyl] acetate has a molecular weight of 374.43 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trien-8-ynyl] acetate is sourced from PubChem (CID 6369364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).