ethyl (2R)-2-(3-formyl-2-methoxyphenoxy)propanoate

C13H16O5 — CID 95239892

IUPACethyl (2R)-2-(3-formyl-2-methoxyphenoxy)propanoate
SMILESCCOC(=O)[C@@H](C)Oc1cccc(C=O)c1OC
InChIInChI=1S/C13H16O5/c1-4-17-13(15)9(2)18-11-7-5-6-10(8-14)12(11)16-3/h5-9H,4H2,1-3H3/t9-/m1/s1
InChIKeyOFYQUNSZIRAAFY-SECBINFHSA-N
MW252.27 g/mol
LogP1.84
Rot. Bonds6

About ethyl (2R)-2-(3-formyl-2-methoxyphenoxy)propanoate

ethyl (2R)-2-(3-formyl-2-methoxyphenoxy)propanoate (PubChem CID 95239892) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl (2R)-2-(3-formyl-2-methoxyphenoxy)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(3-formyl-2-methoxyphenoxy)propanoate
PubChem CID95239892
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Nameethyl (2R)-2-(3-formyl-2-methoxyphenoxy)propanoate
SMILESCCOC(=O)[C@@H](C)Oc1cccc(C=O)c1OC
InChIInChI=1S/C13H16O5/c1-4-17-13(15)9(2)18-11-7-5-6-10(8-14)12(11)16-3/h5-9H,4H2,1-3H3/t9-/m1/s1
InChIKeyOFYQUNSZIRAAFY-SECBINFHSA-N
XLogP1.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5106638
ethyl 2-fluoro-2-(2-formylphenoxy)acetate
CID 146450641
ethyl 2-(2-bromo-6-formylphenoxy)pentanoate
CID 83041566
ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]propanoate
CID 139661607
3-(2-ethoxy-6-formylphenoxy)butanamide
CID 123750049
ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate
CID 78931073
2-methoxy-3-pentoxybenzaldehyde
CID 82161467
ethyl (2R)-2-[2-[[2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphenyl]diselanyl]phenoxy]propanoate
CID 56931322
ethyl 2-[2-(bromomethyl)phenoxy]propanoate
CID 11808300
ethyl (2R)-2-(4-hydroxy-5-prop-2-enoxynaphthalen-1-yl)oxypropanoate
CID 11427072
ethyl 2-(2,6-dichlorophenoxy)propanoate
CID 13177850
ethyl 2-(2-formylphenoxy)-2-phenylacetate
CID 15741875

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(3-formyl-2-methoxyphenoxy)propanoate?
The IUPAC name of ethyl (2R)-2-(3-formyl-2-methoxyphenoxy)propanoate (CID 95239892) is ethyl (2R)-2-(3-formyl-2-methoxyphenoxy)propanoate.
What is the SMILES notation for ethyl (2R)-2-(3-formyl-2-methoxyphenoxy)propanoate?
The canonical SMILES for ethyl (2R)-2-(3-formyl-2-methoxyphenoxy)propanoate is CCOC(=O)[C@@H](C)Oc1cccc(C=O)c1OC.
What is the InChIKey of ethyl (2R)-2-(3-formyl-2-methoxyphenoxy)propanoate?
The InChIKey is OFYQUNSZIRAAFY-SECBINFHSA-N. The full InChI is InChI=1S/C13H16O5/c1-4-17-13(15)9(2)18-11-7-5-6-10(8-14)12(11)16-3/h5-9H,4H2,1-3H3/t9-/m1/s1.
What are the key properties of ethyl (2R)-2-(3-formyl-2-methoxyphenoxy)propanoate?
ethyl (2R)-2-(3-formyl-2-methoxyphenoxy)propanoate has a molecular weight of 252.27 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(3-formyl-2-methoxyphenoxy)propanoate is sourced from PubChem (CID 95239892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).