[(3Z,5R,6S,11E)-6-acetyloxytrideca-1,3,11-trien-7,9-diyn-5-yl] acetate

C17H18O4 — CID 163037293

IUPAC[(3Z,5R,6S,11E)-6-acetyloxytrideca-1,3,11-trien-7,9-diyn-5-yl] acetate
SMILESC=C/C=C\[C@@H](OC(C)=O)[C@H](C#CC#C/C=C/C)OC(C)=O
InChIInChI=1S/C17H18O4/c1-5-7-9-10-11-13-17(21-15(4)19)16(12-8-6-2)20-14(3)18/h5-8,12,16-17H,2H2,1,3-4H3/b7-5+,12-8-/t16-,17+/m1/s1
InChIKeyQHOZIKGCMAXNBQ-JKGYYUKCSA-N
MW286.33 g/mol
LogP2.17
Rot. Bonds5

About [(3Z,5R,6S,11E)-6-acetyloxytrideca-1,3,11-trien-7,9-diyn-5-yl] acetate

[(3Z,5R,6S,11E)-6-acetyloxytrideca-1,3,11-trien-7,9-diyn-5-yl] acetate (PubChem CID 163037293) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is [(3Z,5R,6S,11E)-6-acetyloxytrideca-1,3,11-trien-7,9-diyn-5-yl] acetate.

Molecular Properties

Compound Name[(3Z,5R,6S,11E)-6-acetyloxytrideca-1,3,11-trien-7,9-diyn-5-yl] acetate
PubChem CID163037293
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name[(3Z,5R,6S,11E)-6-acetyloxytrideca-1,3,11-trien-7,9-diyn-5-yl] acetate
SMILESC=C/C=C\[C@@H](OC(C)=O)[C@H](C#CC#C/C=C/C)OC(C)=O
InChIInChI=1S/C17H18O4/c1-5-7-9-10-11-13-17(21-15(4)19)16(12-8-6-2)20-14(3)18/h5-8,12,16-17H,2H2,1,3-4H3/b7-5+,12-8-/t16-,17+/m1/s1
InChIKeyQHOZIKGCMAXNBQ-JKGYYUKCSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3Z,5R,6S,11E)-6-acetyloxytrideca-1,3,11-trien-7,9-diyn-5-yl] 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 [(3Z,5R,6S,11E)-6-acetyloxytrideca-1,3,11-trien-7,9-diyn-5-yl] acetate?
The IUPAC name of [(3Z,5R,6S,11E)-6-acetyloxytrideca-1,3,11-trien-7,9-diyn-5-yl] acetate (CID 163037293) is [(3Z,5R,6S,11E)-6-acetyloxytrideca-1,3,11-trien-7,9-diyn-5-yl] acetate.
What is the SMILES notation for [(3Z,5R,6S,11E)-6-acetyloxytrideca-1,3,11-trien-7,9-diyn-5-yl] acetate?
The canonical SMILES for [(3Z,5R,6S,11E)-6-acetyloxytrideca-1,3,11-trien-7,9-diyn-5-yl] acetate is C=C/C=C\[C@@H](OC(C)=O)[C@H](C#CC#C/C=C/C)OC(C)=O.
What is the InChIKey of [(3Z,5R,6S,11E)-6-acetyloxytrideca-1,3,11-trien-7,9-diyn-5-yl] acetate?
The InChIKey is QHOZIKGCMAXNBQ-JKGYYUKCSA-N. The full InChI is InChI=1S/C17H18O4/c1-5-7-9-10-11-13-17(21-15(4)19)16(12-8-6-2)20-14(3)18/h5-8,12,16-17H,2H2,1,3-4H3/b7-5+,12-8-/t16-,17+/m1/s1.
What are the key properties of [(3Z,5R,6S,11E)-6-acetyloxytrideca-1,3,11-trien-7,9-diyn-5-yl] acetate?
[(3Z,5R,6S,11E)-6-acetyloxytrideca-1,3,11-trien-7,9-diyn-5-yl] acetate has a molecular weight of 286.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5R,6S,11E)-6-acetyloxytrideca-1,3,11-trien-7,9-diyn-5-yl] acetate is sourced from PubChem (CID 163037293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).