tert-butyl 2-(3-formyl-4-methoxyphenoxy)-2-methylpropanoate

C16H22O5 — CID 23159349

IUPACtert-butyl 2-(3-formyl-4-methoxyphenoxy)-2-methylpropanoate
SMILESCOc1ccc(OC(C)(C)C(=O)OC(C)(C)C)cc1C=O
InChIInChI=1S/C16H22O5/c1-15(2,3)21-14(18)16(4,5)20-12-7-8-13(19-6)11(9-12)10-17/h7-10H,1-6H3
InChIKeyYUJLUUBKBNLNQP-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.01
Rot. Bonds5

About tert-butyl 2-(3-formyl-4-methoxyphenoxy)-2-methylpropanoate

tert-butyl 2-(3-formyl-4-methoxyphenoxy)-2-methylpropanoate (PubChem CID 23159349) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl 2-(3-formyl-4-methoxyphenoxy)-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-formyl-4-methoxyphenoxy)-2-methylpropanoate
PubChem CID23159349
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Nametert-butyl 2-(3-formyl-4-methoxyphenoxy)-2-methylpropanoate
SMILESCOc1ccc(OC(C)(C)C(=O)OC(C)(C)C)cc1C=O
InChIInChI=1S/C16H22O5/c1-15(2,3)21-14(18)16(4,5)20-12-7-8-13(19-6)11(9-12)10-17/h7-10H,1-6H3
InChIKeyYUJLUUBKBNLNQP-UHFFFAOYSA-N
XLogP3.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-formyl-4-methoxyphenoxy)-2-methylpropanoate?
The IUPAC name of tert-butyl 2-(3-formyl-4-methoxyphenoxy)-2-methylpropanoate (CID 23159349) is tert-butyl 2-(3-formyl-4-methoxyphenoxy)-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-(3-formyl-4-methoxyphenoxy)-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-(3-formyl-4-methoxyphenoxy)-2-methylpropanoate is COc1ccc(OC(C)(C)C(=O)OC(C)(C)C)cc1C=O.
What is the InChIKey of tert-butyl 2-(3-formyl-4-methoxyphenoxy)-2-methylpropanoate?
The InChIKey is YUJLUUBKBNLNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-15(2,3)21-14(18)16(4,5)20-12-7-8-13(19-6)11(9-12)10-17/h7-10H,1-6H3.
What are the key properties of tert-butyl 2-(3-formyl-4-methoxyphenoxy)-2-methylpropanoate?
tert-butyl 2-(3-formyl-4-methoxyphenoxy)-2-methylpropanoate has a molecular weight of 294.35 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-formyl-4-methoxyphenoxy)-2-methylpropanoate is sourced from PubChem (CID 23159349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).