(2-formylphenyl)methyl 2,2-dimethylpropanoate

C13H16O3 — CID 10560870

IUPAC(2-formylphenyl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1ccccc1C=O
InChIInChI=1S/C13H16O3/c1-13(2,3)12(15)16-9-11-7-5-4-6-10(11)8-14/h4-8H,9H2,1-3H3
InChIKeyHIEPSCSUSCQZJK-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.59
Rot. Bonds3

About (2-formylphenyl)methyl 2,2-dimethylpropanoate

(2-formylphenyl)methyl 2,2-dimethylpropanoate (PubChem CID 10560870) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (2-formylphenyl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2-formylphenyl)methyl 2,2-dimethylpropanoate
PubChem CID10560870
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(2-formylphenyl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1ccccc1C=O
InChIInChI=1S/C13H16O3/c1-13(2,3)12(15)16-9-11-7-5-4-6-10(11)8-14/h4-8H,9H2,1-3H3
InChIKeyHIEPSCSUSCQZJK-UHFFFAOYSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate
CID 102335909
(2-phenylphenyl)methyl 2,2-dimethylpropanoate
CID 143507631
[2-(cyanomethyl)phenyl]methyl 2,2-dimethylpropanoate
CID 165346081
[2-(2,3-dimethylbutyl)phenyl]methyl 2,2-dimethylpropanoate
CID 134232903
(3-hydroxynaphthalen-2-yl)methyl 2,2-dimethylpropanoate
CID 11276917
2-(2,2-dimethylpropyl)benzaldehyde
CID 10103697
(2-formylphenyl)methyl dihydrogen phosphate
CID 143907247
ethyl N-[2-(2-formylphenyl)ethyl]-N-methylcarbamate
CID 132598134
2-(2-methylphosphanyl-2-oxoethyl)benzaldehyde
CID 123953447
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
2-(3-chloro-2-oxopropyl)benzaldehyde
CID 170836637
(2-methylphenyl)methyl 2,2,2-trifluoroacetate
CID 2753147

Frequently Asked Questions

What is the IUPAC name of (2-formylphenyl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (2-formylphenyl)methyl 2,2-dimethylpropanoate (CID 10560870) is (2-formylphenyl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (2-formylphenyl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (2-formylphenyl)methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1ccccc1C=O.
What is the InChIKey of (2-formylphenyl)methyl 2,2-dimethylpropanoate?
The InChIKey is HIEPSCSUSCQZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-13(2,3)12(15)16-9-11-7-5-4-6-10(11)8-14/h4-8H,9H2,1-3H3.
What are the key properties of (2-formylphenyl)methyl 2,2-dimethylpropanoate?
(2-formylphenyl)methyl 2,2-dimethylpropanoate has a molecular weight of 220.27 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylphenyl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10560870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).