(4-formyl-3-hydroxyphenyl)methyl 2-methylpropanoate

C12H14O4 — CID 154665723

IUPAC(4-formyl-3-hydroxyphenyl)methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccc(C=O)c(O)c1
InChIInChI=1S/C12H14O4/c1-8(2)12(15)16-7-9-3-4-10(6-13)11(14)5-9/h3-6,8,14H,7H2,1-2H3
InChIKeyHDAAHJIWUVPHEE-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.90
Rot. Bonds4

About (4-formyl-3-hydroxyphenyl)methyl 2-methylpropanoate

(4-formyl-3-hydroxyphenyl)methyl 2-methylpropanoate (PubChem CID 154665723) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (4-formyl-3-hydroxyphenyl)methyl 2-methylpropanoate.

Molecular Properties

Compound Name(4-formyl-3-hydroxyphenyl)methyl 2-methylpropanoate
PubChem CID154665723
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(4-formyl-3-hydroxyphenyl)methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccc(C=O)c(O)c1
InChIInChI=1S/C12H14O4/c1-8(2)12(15)16-7-9-3-4-10(6-13)11(14)5-9/h3-6,8,14H,7H2,1-2H3
InChIKeyHDAAHJIWUVPHEE-UHFFFAOYSA-N
XLogP1.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(aminomethyl)phenyl]methyl 2-methylpropanoate
CID 166101467
4-(fluoromethyl)-2-hydroxybenzaldehyde
CID 88915997
(4-propan-2-ylphenyl)methyl 2-methylpropanoate
CID 58781802
2-hydroxy-4-pentadecylbenzaldehyde
CID 3270829
4-butan-2-yl-2-hydroxybenzaldehyde
CID 10236044
4-(3-fluoroprop-2-enyl)-2-hydroxybenzaldehyde
CID 155682526
(4-formyl-3-hydroxyphenyl)methyl N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]carbamate
CID 22095176
4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;yttrium
CID 18723919
[4-(aminomethyl)phenyl]methyl 2-methylpropanoate;propanamide
CID 176717453
[3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate
CID 58730762
ethane;[4-(ethylamino)phenyl]methyl 2-methylpropanoate
CID 170794624
2-hydroxy-5-(2-oxopropyl)benzaldehyde
CID 130776393

Frequently Asked Questions

What is the IUPAC name of (4-formyl-3-hydroxyphenyl)methyl 2-methylpropanoate?
The IUPAC name of (4-formyl-3-hydroxyphenyl)methyl 2-methylpropanoate (CID 154665723) is (4-formyl-3-hydroxyphenyl)methyl 2-methylpropanoate.
What is the SMILES notation for (4-formyl-3-hydroxyphenyl)methyl 2-methylpropanoate?
The canonical SMILES for (4-formyl-3-hydroxyphenyl)methyl 2-methylpropanoate is CC(C)C(=O)OCc1ccc(C=O)c(O)c1.
What is the InChIKey of (4-formyl-3-hydroxyphenyl)methyl 2-methylpropanoate?
The InChIKey is HDAAHJIWUVPHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8(2)12(15)16-7-9-3-4-10(6-13)11(14)5-9/h3-6,8,14H,7H2,1-2H3.
What are the key properties of (4-formyl-3-hydroxyphenyl)methyl 2-methylpropanoate?
(4-formyl-3-hydroxyphenyl)methyl 2-methylpropanoate has a molecular weight of 222.24 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-3-hydroxyphenyl)methyl 2-methylpropanoate is sourced from PubChem (CID 154665723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).