methyl 3-(2-formyl-4-methoxy-4-oxobutyl)benzoate

C14H16O5 — CID 20764272

IUPACmethyl 3-(2-formyl-4-methoxy-4-oxobutyl)benzoate
SMILESCOC(=O)CC(C=O)Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C14H16O5/c1-18-13(16)8-11(9-15)6-10-4-3-5-12(7-10)14(17)19-2/h3-5,7,9,11H,6,8H2,1-2H3
InChIKeyTYTBSRMJQWJFDT-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.39
Rot. Bonds6

About methyl 3-(2-formyl-4-methoxy-4-oxobutyl)benzoate

methyl 3-(2-formyl-4-methoxy-4-oxobutyl)benzoate (PubChem CID 20764272) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 3-(2-formyl-4-methoxy-4-oxobutyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-formyl-4-methoxy-4-oxobutyl)benzoate
PubChem CID20764272
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namemethyl 3-(2-formyl-4-methoxy-4-oxobutyl)benzoate
SMILESCOC(=O)CC(C=O)Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C14H16O5/c1-18-13(16)8-11(9-15)6-10-4-3-5-12(7-10)14(17)19-2/h3-5,7,9,11H,6,8H2,1-2H3
InChIKeyTYTBSRMJQWJFDT-UHFFFAOYSA-N
XLogP1.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride
CID 69315585
methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate
CID 14334484
methyl 3-propylbenzoate
CID 12861009
methyl 3-[(methyldiazenyl)methyl]benzoate
CID 123355935
ethyl 3-benzyl-4-oxobutanoate
CID 54373110
methyl 3-(5-oxopentyl)benzoate
CID 13244315
methyl 3-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]benzoate
CID 14995040
methyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate
CID 92845848
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 3-(2-aminoethyl)benzoate
CID 10511548
CID 70265363
CID 70265363
CID 159558349
CID 159558349

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-formyl-4-methoxy-4-oxobutyl)benzoate?
The IUPAC name of methyl 3-(2-formyl-4-methoxy-4-oxobutyl)benzoate (CID 20764272) is methyl 3-(2-formyl-4-methoxy-4-oxobutyl)benzoate.
What is the SMILES notation for methyl 3-(2-formyl-4-methoxy-4-oxobutyl)benzoate?
The canonical SMILES for methyl 3-(2-formyl-4-methoxy-4-oxobutyl)benzoate is COC(=O)CC(C=O)Cc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(2-formyl-4-methoxy-4-oxobutyl)benzoate?
The InChIKey is TYTBSRMJQWJFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-18-13(16)8-11(9-15)6-10-4-3-5-12(7-10)14(17)19-2/h3-5,7,9,11H,6,8H2,1-2H3.
What are the key properties of methyl 3-(2-formyl-4-methoxy-4-oxobutyl)benzoate?
methyl 3-(2-formyl-4-methoxy-4-oxobutyl)benzoate has a molecular weight of 264.28 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-formyl-4-methoxy-4-oxobutyl)benzoate is sourced from PubChem (CID 20764272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).