tert-butyl 4-formyl-3-methoxybenzoate

C13H16O4 — CID 10513965

IUPACtert-butyl 4-formyl-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)(C)C)ccc1C=O
InChIInChI=1S/C13H16O4/c1-13(2,3)17-12(15)9-5-6-10(8-14)11(7-9)16-4/h5-8H,1-4H3
InChIKeyFNCRRSZSMYLFGT-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.46
Rot. Bonds3

About tert-butyl 4-formyl-3-methoxybenzoate

tert-butyl 4-formyl-3-methoxybenzoate (PubChem CID 10513965) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is tert-butyl 4-formyl-3-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-formyl-3-methoxybenzoate
PubChem CID10513965
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nametert-butyl 4-formyl-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)(C)C)ccc1C=O
InChIInChI=1S/C13H16O4/c1-13(2,3)17-12(15)9-5-6-10(8-14)11(7-9)16-4/h5-8H,1-4H3
InChIKeyFNCRRSZSMYLFGT-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-formyl-3-methoxyphenyl)benzoate
CID 178183642
tert-butyl 3-bromo-4-formylbenzoate
CID 86076284
tert-butyl 4-(1-bromoethyl)-3-methoxybenzoate
CID 70352105
tert-butyl 4-(2-bromoethyl)-3-methoxybenzoate
CID 70352106
2-methoxy-4-(2-methoxybenzoyl)benzaldehyde
CID 10825897
tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-methoxybenzoate
CID 177122523
tert-butyl 4-ethenyl-3-hydroxybenzoate
CID 66624692
tert-butyl 3-formyl-4-[(1-methylpiperidin-4-ylidene)methyl]benzoate
CID 23145864
tert-butyl 4-(3-ethenyl-4-methoxyphenyl)benzoate
CID 178183612
tert-butyl 3-(3-formylphenyl)benzoate
CID 155970467
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
(4-formyl-3-methoxyphenyl) acetate
CID 22633336

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-formyl-3-methoxybenzoate?
The IUPAC name of tert-butyl 4-formyl-3-methoxybenzoate (CID 10513965) is tert-butyl 4-formyl-3-methoxybenzoate.
What is the SMILES notation for tert-butyl 4-formyl-3-methoxybenzoate?
The canonical SMILES for tert-butyl 4-formyl-3-methoxybenzoate is COc1cc(C(=O)OC(C)(C)C)ccc1C=O.
What is the InChIKey of tert-butyl 4-formyl-3-methoxybenzoate?
The InChIKey is FNCRRSZSMYLFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2,3)17-12(15)9-5-6-10(8-14)11(7-9)16-4/h5-8H,1-4H3.
What are the key properties of tert-butyl 4-formyl-3-methoxybenzoate?
tert-butyl 4-formyl-3-methoxybenzoate has a molecular weight of 236.27 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-formyl-3-methoxybenzoate is sourced from PubChem (CID 10513965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).