methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate

C14H22O5 — CID 143043823

IUPACmethyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate
SMILESC=C(/C=C\C(=C/CC)OCC(C)O)OCC(=O)OC
InChIInChI=1S/C14H22O5/c1-5-6-13(19-9-11(2)15)8-7-12(3)18-10-14(16)17-4/h6-8,11,15H,3,5,9-10H2,1-2,4H3/b8-7-,13-6+
InChIKeyUEDSEMBSAWFQRA-ZUKYEBQOSA-N
MW270.32 g/mol
LogP1.94
Rot. Bonds9

About methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate

methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate (PubChem CID 143043823) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate
PubChem CID143043823
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namemethyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate
SMILESC=C(/C=C\C(=C/CC)OCC(C)O)OCC(=O)OC
InChIInChI=1S/C14H22O5/c1-5-6-13(19-9-11(2)15)8-7-12(3)18-10-14(16)17-4/h6-8,11,15H,3,5,9-10H2,1-2,4H3/b8-7-,13-6+
InChIKeyUEDSEMBSAWFQRA-ZUKYEBQOSA-N
XLogP1.94
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate?
The IUPAC name of methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate (CID 143043823) is methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate.
What is the SMILES notation for methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate?
The canonical SMILES for methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate is C=C(/C=C\C(=C/CC)OCC(C)O)OCC(=O)OC.
What is the InChIKey of methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate?
The InChIKey is UEDSEMBSAWFQRA-ZUKYEBQOSA-N. The full InChI is InChI=1S/C14H22O5/c1-5-6-13(19-9-11(2)15)8-7-12(3)18-10-14(16)17-4/h6-8,11,15H,3,5,9-10H2,1-2,4H3/b8-7-,13-6+.
What are the key properties of methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate?
methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate has a molecular weight of 270.32 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate is sourced from PubChem (CID 143043823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).