[2-(4-methoxyphenoxy)acetyl] hex-4-ynoate

C15H16O5 — CID 57169540

IUPAC[2-(4-methoxyphenoxy)acetyl] hex-4-ynoate
SMILESCC#CCCC(=O)OC(=O)COc1ccc(OC)cc1
InChIInChI=1S/C15H16O5/c1-3-4-5-6-14(16)20-15(17)11-19-13-9-7-12(18-2)8-10-13/h7-10H,5-6,11H2,1-2H3
InChIKeyJQMUGOXCLOSDAG-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.95
Rot. Bonds6

About [2-(4-methoxyphenoxy)acetyl] hex-4-ynoate

[2-(4-methoxyphenoxy)acetyl] hex-4-ynoate (PubChem CID 57169540) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is [2-(4-methoxyphenoxy)acetyl] hex-4-ynoate.

Molecular Properties

Compound Name[2-(4-methoxyphenoxy)acetyl] hex-4-ynoate
PubChem CID57169540
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name[2-(4-methoxyphenoxy)acetyl] hex-4-ynoate
SMILESCC#CCCC(=O)OC(=O)COc1ccc(OC)cc1
InChIInChI=1S/C15H16O5/c1-3-4-5-6-14(16)20-15(17)11-19-13-9-7-12(18-2)8-10-13/h7-10H,5-6,11H2,1-2H3
InChIKeyJQMUGOXCLOSDAG-UHFFFAOYSA-N
XLogP1.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)hex-4-yn-1-one
CID 104803009
1-(4-methoxyphenoxy)butane-2,3-dione
CID 69127399
(4-methoxyphenyl) 2-(4-hydroxyphenoxy)acetate
CID 167287233
(2-phenoxyacetyl) butanoate
CID 91385395
methyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate
CID 102479006
2-methylpropyl 5-(4-methoxyphenyl)pent-4-ynoate
CID 57381830
2-(4-methoxyphenyl)-N-pent-3-ynylacetamide
CID 115977208
5-(4-methoxyphenyl)pent-4-ynamide
CID 125493873
2-(4-methoxyphenoxy)-N-methylacetamide
CID 606867
1-phenoxyoct-6-yn-3-one
CID 104803011
1-N',9-N'-bis[2-(4-methoxyphenoxy)acetyl]nonanedihydrazide
CID 3303798
methyl 2-(7-methoxynaphthalen-2-yl)oxyacetate
CID 156858982

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenoxy)acetyl] hex-4-ynoate?
The IUPAC name of [2-(4-methoxyphenoxy)acetyl] hex-4-ynoate (CID 57169540) is [2-(4-methoxyphenoxy)acetyl] hex-4-ynoate.
What is the SMILES notation for [2-(4-methoxyphenoxy)acetyl] hex-4-ynoate?
The canonical SMILES for [2-(4-methoxyphenoxy)acetyl] hex-4-ynoate is CC#CCCC(=O)OC(=O)COc1ccc(OC)cc1.
What is the InChIKey of [2-(4-methoxyphenoxy)acetyl] hex-4-ynoate?
The InChIKey is JQMUGOXCLOSDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-3-4-5-6-14(16)20-15(17)11-19-13-9-7-12(18-2)8-10-13/h7-10H,5-6,11H2,1-2H3.
What are the key properties of [2-(4-methoxyphenoxy)acetyl] hex-4-ynoate?
[2-(4-methoxyphenoxy)acetyl] hex-4-ynoate has a molecular weight of 276.29 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenoxy)acetyl] hex-4-ynoate is sourced from PubChem (CID 57169540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).