propyl 2-methoxy-2-phenoxyacetate

C12H16O4 — CID 139936534

IUPACpropyl 2-methoxy-2-phenoxyacetate
SMILESCCCOC(=O)C(OC)Oc1ccccc1
InChIInChI=1S/C12H16O4/c1-3-9-15-11(13)12(14-2)16-10-7-5-4-6-8-10/h4-8,12H,3,9H2,1-2H3
InChIKeyRJXKVMDLANLYLF-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.99
Rot. Bonds6

About propyl 2-methoxy-2-phenoxyacetate

propyl 2-methoxy-2-phenoxyacetate (PubChem CID 139936534) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is propyl 2-methoxy-2-phenoxyacetate.

Molecular Properties

Compound Namepropyl 2-methoxy-2-phenoxyacetate
PubChem CID139936534
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namepropyl 2-methoxy-2-phenoxyacetate
SMILESCCCOC(=O)C(OC)Oc1ccccc1
InChIInChI=1S/C12H16O4/c1-3-9-15-11(13)12(14-2)16-10-7-5-4-6-8-10/h4-8,12H,3,9H2,1-2H3
InChIKeyRJXKVMDLANLYLF-UHFFFAOYSA-N
XLogP1.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dipropyl 2-phenoxybutanedioate
CID 139989420
2-methoxy-N-methyl-2-phenoxyacetamide
CID 69350030
propyl 2-ethoxy-2-methoxyacetate
CID 139936525
2-dodecoxy-2-phenoxyacetamide
CID 139608663
propyl (2R)-2-phenylpropanoate
CID 14926551
3,3-dichloro-4-oxo-2-phenoxy-4-propoxybutanoic acid
CID 70292120
4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate
CID 58999269
propyl 3-phenoxypropanoate
CID 43389568
triphenyl(propoxycarbonyl)phosphanium
CID 155678624
2-iodoethyl 2-phenoxypropanoate
CID 21411128
propyl 3-ethoxy-2-phenylpropanoate
CID 138629515
1,4-dioxo-4-phenoxy-1-propoxybutane-2-sulfonic acid
CID 151237317

Frequently Asked Questions

What is the IUPAC name of propyl 2-methoxy-2-phenoxyacetate?
The IUPAC name of propyl 2-methoxy-2-phenoxyacetate (CID 139936534) is propyl 2-methoxy-2-phenoxyacetate.
What is the SMILES notation for propyl 2-methoxy-2-phenoxyacetate?
The canonical SMILES for propyl 2-methoxy-2-phenoxyacetate is CCCOC(=O)C(OC)Oc1ccccc1.
What is the InChIKey of propyl 2-methoxy-2-phenoxyacetate?
The InChIKey is RJXKVMDLANLYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-9-15-11(13)12(14-2)16-10-7-5-4-6-8-10/h4-8,12H,3,9H2,1-2H3.
What are the key properties of propyl 2-methoxy-2-phenoxyacetate?
propyl 2-methoxy-2-phenoxyacetate has a molecular weight of 224.26 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-methoxy-2-phenoxyacetate is sourced from PubChem (CID 139936534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).