(2-ethoxy-6-formylphenyl) 4-hydroxybutanoate

C13H16O5 — CID 87707207

IUPAC(2-ethoxy-6-formylphenyl) 4-hydroxybutanoate
SMILESCCOc1cccc(C=O)c1OC(=O)CCCO
InChIInChI=1S/C13H16O5/c1-2-17-11-6-3-5-10(9-15)13(11)18-12(16)7-4-8-14/h3,5-6,9,14H,2,4,7-8H2,1H3
InChIKeySSOLWKDMYMITKN-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.58
Rot. Bonds7

About (2-ethoxy-6-formylphenyl) 4-hydroxybutanoate

(2-ethoxy-6-formylphenyl) 4-hydroxybutanoate (PubChem CID 87707207) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2-ethoxy-6-formylphenyl) 4-hydroxybutanoate.

Molecular Properties

Compound Name(2-ethoxy-6-formylphenyl) 4-hydroxybutanoate
PubChem CID87707207
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(2-ethoxy-6-formylphenyl) 4-hydroxybutanoate
SMILESCCOc1cccc(C=O)c1OC(=O)CCCO
InChIInChI=1S/C13H16O5/c1-2-17-11-6-3-5-10(9-15)13(11)18-12(16)7-4-8-14/h3,5-6,9,14H,2,4,7-8H2,1H3
InChIKeySSOLWKDMYMITKN-UHFFFAOYSA-N
XLogP1.58
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxy-6-formylphenyl) 3-chloropropanoate
CID 87707275
5-(2-ethoxy-6-formylphenoxy)-2-methyl-5-oxopent-2-enoic acid
CID 90697289
(2-formylphenyl) 5-hydroxypentanoate
CID 87706560
3-(2-ethoxy-6-formylphenoxy)propanoic acid
CID 63950736
3-ethoxy-2-(3-ethoxypropoxy)benzaldehyde
CID 65175736
(3-ethoxy-2-propanoyloxyphenyl) propanoate
CID 90031987
3-(2-ethoxy-6-formylphenoxy)butanamide
CID 123750049
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
3-ethoxy-2-(2-methylprop-2-enoxy)benzaldehyde
CID 43174565
3-(2-ethoxy-6-formylphenoxy)-2,2-dimethylpropanoic acid
CID 79624513
2-ethoxybenzene-1,3-dicarbaldehyde
CID 15757941
3-ethoxy-2-(2-methylidenebutoxy)benzaldehyde
CID 66044765

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-6-formylphenyl) 4-hydroxybutanoate?
The IUPAC name of (2-ethoxy-6-formylphenyl) 4-hydroxybutanoate (CID 87707207) is (2-ethoxy-6-formylphenyl) 4-hydroxybutanoate.
What is the SMILES notation for (2-ethoxy-6-formylphenyl) 4-hydroxybutanoate?
The canonical SMILES for (2-ethoxy-6-formylphenyl) 4-hydroxybutanoate is CCOc1cccc(C=O)c1OC(=O)CCCO.
What is the InChIKey of (2-ethoxy-6-formylphenyl) 4-hydroxybutanoate?
The InChIKey is SSOLWKDMYMITKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-17-11-6-3-5-10(9-15)13(11)18-12(16)7-4-8-14/h3,5-6,9,14H,2,4,7-8H2,1H3.
What are the key properties of (2-ethoxy-6-formylphenyl) 4-hydroxybutanoate?
(2-ethoxy-6-formylphenyl) 4-hydroxybutanoate has a molecular weight of 252.27 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-6-formylphenyl) 4-hydroxybutanoate is sourced from PubChem (CID 87707207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).