2-methylpropyl 2-(5-formylfuran-2-yl)benzoate

C16H16O4 — CID 169331925

IUPAC2-methylpropyl 2-(5-formylfuran-2-yl)benzoate
SMILESCC(C)COC(=O)c1ccccc1-c1ccc(C=O)o1
InChIInChI=1S/C16H16O4/c1-11(2)10-19-16(18)14-6-4-3-5-13(14)15-8-7-12(9-17)20-15/h3-9,11H,10H2,1-2H3
InChIKeyZABWZRQPEFZIGF-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.57
Rot. Bonds5

About 2-methylpropyl 2-(5-formylfuran-2-yl)benzoate

2-methylpropyl 2-(5-formylfuran-2-yl)benzoate (PubChem CID 169331925) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-methylpropyl 2-(5-formylfuran-2-yl)benzoate.

Molecular Properties

Compound Name2-methylpropyl 2-(5-formylfuran-2-yl)benzoate
PubChem CID169331925
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name2-methylpropyl 2-(5-formylfuran-2-yl)benzoate
SMILESCC(C)COC(=O)c1ccccc1-c1ccc(C=O)o1
InChIInChI=1S/C16H16O4/c1-11(2)10-19-16(18)14-6-4-3-5-13(14)15-8-7-12(9-17)20-15/h3-9,11H,10H2,1-2H3
InChIKeyZABWZRQPEFZIGF-UHFFFAOYSA-N
XLogP3.57
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.57
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

2-oxopropyl 2-(5-formylfuran-2-yl)benzoate
CID 169334646
2-(5-formylfuran-2-yl)-N,N-dimethylbenzamide
CID 169332033
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151
2-(5-formylfuran-2-yl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 169335250
5-(2-butan-2-yloxyphenyl)furan-2-carbaldehyde
CID 169332268
5-[2-(piperidine-1-carbonyl)phenyl]furan-2-carbaldehyde
CID 169334647
methyl 2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6888698
2-methylpropyl 2-benzoylbenzoate
CID 142743650
ethyl 2-[2-(5-formylfuran-2-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylate
CID 169335171
5-[2-(thiomorpholine-4-carbonyl)phenyl]furan-2-carbaldehyde
CID 169333844
5-[2-(2-methoxyethyl)phenyl]furan-2-carbaldehyde
CID 102907443

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(5-formylfuran-2-yl)benzoate?
The IUPAC name of 2-methylpropyl 2-(5-formylfuran-2-yl)benzoate (CID 169331925) is 2-methylpropyl 2-(5-formylfuran-2-yl)benzoate.
What is the SMILES notation for 2-methylpropyl 2-(5-formylfuran-2-yl)benzoate?
The canonical SMILES for 2-methylpropyl 2-(5-formylfuran-2-yl)benzoate is CC(C)COC(=O)c1ccccc1-c1ccc(C=O)o1.
What is the InChIKey of 2-methylpropyl 2-(5-formylfuran-2-yl)benzoate?
The InChIKey is ZABWZRQPEFZIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-11(2)10-19-16(18)14-6-4-3-5-13(14)15-8-7-12(9-17)20-15/h3-9,11H,10H2,1-2H3.
What are the key properties of 2-methylpropyl 2-(5-formylfuran-2-yl)benzoate?
2-methylpropyl 2-(5-formylfuran-2-yl)benzoate has a molecular weight of 272.30 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(5-formylfuran-2-yl)benzoate is sourced from PubChem (CID 169331925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).