(4-formyl-2-methoxyphenyl) 2-methylpropanoate

C12H14O4 — CID 539829

IUPAC(4-formyl-2-methoxyphenyl) 2-methylpropanoate
SMILESCOc1cc(C=O)ccc1OC(=O)C(C)C
InChIInChI=1S/C12H14O4/c1-8(2)12(14)16-10-5-4-9(7-13)6-11(10)15-3/h4-8H,1-3H3
InChIKeyBGKAKRUFBSTALK-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.07
Rot. Bonds4

About (4-formyl-2-methoxyphenyl) 2-methylpropanoate

(4-formyl-2-methoxyphenyl) 2-methylpropanoate (PubChem CID 539829) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (4-formyl-2-methoxyphenyl) 2-methylpropanoate.

Molecular Properties

Compound Name(4-formyl-2-methoxyphenyl) 2-methylpropanoate
PubChem CID539829
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(4-formyl-2-methoxyphenyl) 2-methylpropanoate
SMILESCOc1cc(C=O)ccc1OC(=O)C(C)C
InChIInChI=1S/C12H14O4/c1-8(2)12(14)16-10-5-4-9(7-13)6-11(10)15-3/h4-8H,1-3H3
InChIKeyBGKAKRUFBSTALK-UHFFFAOYSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-formyl-2-methoxyphenyl) 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-formyl-2-methoxyphenyl) (2S)-2-methoxypropanoate
CID 135271655
(E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium
CID 58284179
(4-formyl-2-methoxyphenyl) 5-hydroxy-2-propan-2-ylhexanoate
CID 19893099
[4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 168590735
(4-formyl-2-methoxyphenyl) 5-hydroxyhexanoate
CID 163765604
4-hydroxy-3-methoxybenzaldehyde;2-methylpropanoic acid
CID 53442983
(2-methoxyphenyl) 2-methylpropanoate
CID 836904
(5-formyl-2-methoxyphenyl) 2-chloroacetate
CID 592476
2-(4-formyl-2-methoxyphenoxy)-N-methylpropanamide
CID 43085549
(4-formyl-2-methoxyphenyl) 4-fluorobenzoate
CID 766120
(4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate
CID 175007012
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2-methoxyphenyl) 2-methylpropanoate?
The IUPAC name of (4-formyl-2-methoxyphenyl) 2-methylpropanoate (CID 539829) is (4-formyl-2-methoxyphenyl) 2-methylpropanoate.
What is the SMILES notation for (4-formyl-2-methoxyphenyl) 2-methylpropanoate?
The canonical SMILES for (4-formyl-2-methoxyphenyl) 2-methylpropanoate is COc1cc(C=O)ccc1OC(=O)C(C)C.
What is the InChIKey of (4-formyl-2-methoxyphenyl) 2-methylpropanoate?
The InChIKey is BGKAKRUFBSTALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8(2)12(14)16-10-5-4-9(7-13)6-11(10)15-3/h4-8H,1-3H3.
What are the key properties of (4-formyl-2-methoxyphenyl) 2-methylpropanoate?
(4-formyl-2-methoxyphenyl) 2-methylpropanoate has a molecular weight of 222.24 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2-methoxyphenyl) 2-methylpropanoate is sourced from PubChem (CID 539829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).