ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate

C19H26O7 — CID 19603699

IUPACethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(OCC(=O)OC(C)(C)C)c(C=O)c1
InChIInChI=1S/C19H26O7/c1-5-23-17(21)7-6-10-24-15-8-9-16(14(11-15)12-20)25-13-18(22)26-19(2,3)4/h8-9,11-12H,5-7,10,13H2,1-4H3
InChIKeyCLASAIPTJGLYMG-UHFFFAOYSA-N
MW366.41 g/mol
LogP2.94
Rot. Bonds10

About ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate

ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate (PubChem CID 19603699) has the molecular formula C19H26O7 and a molecular weight of 366.41 g/mol. Its IUPAC name is ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate
PubChem CID19603699
Molecular FormulaC19H26O7
Molecular Weight366.41 g/mol
Exact Mass366.17
IUPAC Nameethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(OCC(=O)OC(C)(C)C)c(C=O)c1
InChIInChI=1S/C19H26O7/c1-5-23-17(21)7-6-10-24-15-8-9-16(14(11-15)12-20)25-13-18(22)26-19(2,3)4/h8-9,11-12H,5-7,10,13H2,1-4H3
InChIKeyCLASAIPTJGLYMG-UHFFFAOYSA-N
XLogP2.94
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate with MolForge

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Related Compounds

ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate
CID 19603738
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
ditert-butyl 4,6-bis(4-ethoxy-4-oxobutoxy)benzene-1,3-dicarboxylate
CID 11512186
ethyl 4-(2-formyl-5-methoxyphenoxy)butanoate
CID 146282312
ethyl 4-(4-formyl-3-nitrosophenoxy)butanoate
CID 130434963
tert-butyl 2-(4-chloro-3-formylphenoxy)acetate
CID 155234455
CID 88937368
CID 88937368
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
ethyl 3-(4-bromo-2-formylphenoxy)propanoate
CID 91656144
benzyl 3-(6-ethoxy-6-oxohexoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate
CID 126508479
tert-butyl 10-[2-formyl-5-(methoxymethoxy)phenoxy]decanoate
CID 171476426

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate?
The IUPAC name of ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate (CID 19603699) is ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate is CCOC(=O)CCCOc1ccc(OCC(=O)OC(C)(C)C)c(C=O)c1.
What is the InChIKey of ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate?
The InChIKey is CLASAIPTJGLYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O7/c1-5-23-17(21)7-6-10-24-15-8-9-16(14(11-15)12-20)25-13-18(22)26-19(2,3)4/h8-9,11-12H,5-7,10,13H2,1-4H3.
What are the key properties of ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate?
ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate has a molecular weight of 366.41 g/mol, XLogP of 2.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate is sourced from PubChem (CID 19603699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).