[(3S,4S,5E,11E)-4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl] acetate

C17H18O4 — CID 10493430

IUPAC[(3S,4S,5E,11E)-4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl] acetate
SMILESC=C[C@H](OC(C)=O)[C@H](/C=C/C#CC#C/C=C/C)OC(C)=O
InChIInChI=1S/C17H18O4/c1-5-7-8-9-10-11-12-13-17(21-15(4)19)16(6-2)20-14(3)18/h5-7,12-13,16-17H,2H2,1,3-4H3/b7-5+,13-12+/t16-,17-/m0/s1
InChIKeyDNTJYQJNHFCXDN-NOHJFXMASA-N
MW286.33 g/mol
LogP2.17
Rot. Bonds5

About [(3S,4S,5E,11E)-4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl] acetate

[(3S,4S,5E,11E)-4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl] acetate (PubChem CID 10493430) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is [(3S,4S,5E,11E)-4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5E,11E)-4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl] acetate
PubChem CID10493430
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name[(3S,4S,5E,11E)-4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl] acetate
SMILESC=C[C@H](OC(C)=O)[C@H](/C=C/C#CC#C/C=C/C)OC(C)=O
InChIInChI=1S/C17H18O4/c1-5-7-8-9-10-11-12-13-17(21-15(4)19)16(6-2)20-14(3)18/h5-7,12-13,16-17H,2H2,1,3-4H3/b7-5+,13-12+/t16-,17-/m0/s1
InChIKeyDNTJYQJNHFCXDN-NOHJFXMASA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5E,11E)-4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl] acetate?
The IUPAC name of [(3S,4S,5E,11E)-4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl] acetate (CID 10493430) is [(3S,4S,5E,11E)-4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5E,11E)-4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl] acetate?
The canonical SMILES for [(3S,4S,5E,11E)-4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl] acetate is C=C[C@H](OC(C)=O)[C@H](/C=C/C#CC#C/C=C/C)OC(C)=O.
What is the InChIKey of [(3S,4S,5E,11E)-4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl] acetate?
The InChIKey is DNTJYQJNHFCXDN-NOHJFXMASA-N. The full InChI is InChI=1S/C17H18O4/c1-5-7-8-9-10-11-12-13-17(21-15(4)19)16(6-2)20-14(3)18/h5-7,12-13,16-17H,2H2,1,3-4H3/b7-5+,13-12+/t16-,17-/m0/s1.
What are the key properties of [(3S,4S,5E,11E)-4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl] acetate?
[(3S,4S,5E,11E)-4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-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 [(3S,4S,5E,11E)-4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl] acetate is sourced from PubChem (CID 10493430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).