ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate

C13H16O5 — CID 19603738

IUPACethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate
SMILESCCOC(=O)CCCOc1ccc(C=O)c(O)c1
InChIInChI=1S/C13H16O5/c1-2-17-13(16)4-3-7-18-11-6-5-10(9-14)12(15)8-11/h5-6,8-9,15H,2-4,7H2,1H3
InChIKeyQVNCWTDCVZRKAD-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.93
Rot. Bonds7

About ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate

ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate (PubChem CID 19603738) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate
PubChem CID19603738
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Nameethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate
SMILESCCOC(=O)CCCOc1ccc(C=O)c(O)c1
InChIInChI=1S/C13H16O5/c1-2-17-13(16)4-3-7-18-11-6-5-10(9-14)12(15)8-11/h5-6,8-9,15H,2-4,7H2,1H3
InChIKeyQVNCWTDCVZRKAD-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-hydroxy-4-methanehydrazonoylphenoxy)butanoate
CID 168529079
ethyl 2-(4-formyl-3-hydroxyphenoxy)acetate
CID 13400689
ethyl 4-(4-formyl-3-nitrosophenoxy)butanoate
CID 130434963
4-(4-formyl-3-hydroxyphenoxy)-N-methylbutanamide
CID 142179795
ethyl 4-(2-formyl-5-methoxyphenoxy)butanoate
CID 146282312
4-hexoxy-2-hydroxybenzaldehyde
CID 13147236
2-hydroxy-4-(3-hydroxypropoxy)benzaldehyde
CID 86617706
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate
CID 19603699
2,4-dihydroxybenzaldehyde;5-(4-formyl-3-hydroxyphenoxy)pentanoic acid;methyl 5-(4-formyl-3-hydroxyphenoxy)pentanoate;molecular iodine
CID 162242212
4-(2-dodecoxyethoxy)-2-hydroxybenzaldehyde
CID 10291540
ethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate
CID 69248089

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate?
The IUPAC name of ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate (CID 19603738) is ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate.
What is the SMILES notation for ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate?
The canonical SMILES for ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate is CCOC(=O)CCCOc1ccc(C=O)c(O)c1.
What is the InChIKey of ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate?
The InChIKey is QVNCWTDCVZRKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-17-13(16)4-3-7-18-11-6-5-10(9-14)12(15)8-11/h5-6,8-9,15H,2-4,7H2,1H3.
What are the key properties of ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate?
ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate has a molecular weight of 252.27 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate is sourced from PubChem (CID 19603738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).