methyl 4-hydroxy-2-methyl-5-propanoylbenzoate

C12H14O4 — CID 13315616

IUPACmethyl 4-hydroxy-2-methyl-5-propanoylbenzoate
SMILESCCC(=O)c1cc(C(=O)OC)c(C)cc1O
InChIInChI=1S/C12H14O4/c1-4-10(13)9-6-8(12(15)16-3)7(2)5-11(9)14/h5-6,14H,4H2,1-3H3
InChIKeyJOPVGQIXWATGEP-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.08
Rot. Bonds3

About methyl 4-hydroxy-2-methyl-5-propanoylbenzoate

methyl 4-hydroxy-2-methyl-5-propanoylbenzoate (PubChem CID 13315616) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 4-hydroxy-2-methyl-5-propanoylbenzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-methyl-5-propanoylbenzoate
PubChem CID13315616
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl 4-hydroxy-2-methyl-5-propanoylbenzoate
SMILESCCC(=O)c1cc(C(=O)OC)c(C)cc1O
InChIInChI=1S/C12H14O4/c1-4-10(13)9-6-8(12(15)16-3)7(2)5-11(9)14/h5-6,14H,4H2,1-3H3
InChIKeyJOPVGQIXWATGEP-UHFFFAOYSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-acetyl-4-hydroxy-2-methylbenzoate
CID 13227613
methyl 5-bromo-4-hydroxy-2-methylbenzoate
CID 131384435
methyl 4-bromo-2-hydroxy-5-methylbenzoate
CID 66611909
methyl 5-cyano-4-hydroxy-2-methylbenzoate
CID 130779459
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
methyl 2-amino-3-propanoylbenzoate
CID 134648415
methyl 2-amino-4-propanoylbenzoate
CID 134648502
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
methyl 2-fluoro-3-propanoylbenzoate
CID 178189126
ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate
CID 143821268
methyl 4-hydroxy-2-methyl-5-(2-trimethylsilylethynyl)benzoate
CID 154006056
methyl 4-[3-(3-hydroxynaphthalen-2-yl)-3-oxopropanoyl]benzoate
CID 58209954

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-methyl-5-propanoylbenzoate?
The IUPAC name of methyl 4-hydroxy-2-methyl-5-propanoylbenzoate (CID 13315616) is methyl 4-hydroxy-2-methyl-5-propanoylbenzoate.
What is the SMILES notation for methyl 4-hydroxy-2-methyl-5-propanoylbenzoate?
The canonical SMILES for methyl 4-hydroxy-2-methyl-5-propanoylbenzoate is CCC(=O)c1cc(C(=O)OC)c(C)cc1O.
What is the InChIKey of methyl 4-hydroxy-2-methyl-5-propanoylbenzoate?
The InChIKey is JOPVGQIXWATGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-4-10(13)9-6-8(12(15)16-3)7(2)5-11(9)14/h5-6,14H,4H2,1-3H3.
What are the key properties of methyl 4-hydroxy-2-methyl-5-propanoylbenzoate?
methyl 4-hydroxy-2-methyl-5-propanoylbenzoate has a molecular weight of 222.24 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-methyl-5-propanoylbenzoate is sourced from PubChem (CID 13315616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).