2-hydroxy-3-methoxy-5-(4-oxobutan-2-yl)benzoic acid

C12H14O5 — CID 117348574

IUPAC2-hydroxy-3-methoxy-5-(4-oxobutan-2-yl)benzoic acid
SMILESCOc1cc(C(C)CC=O)cc(C(=O)O)c1O
InChIInChI=1S/C12H14O5/c1-7(3-4-13)8-5-9(12(15)16)11(14)10(6-8)17-2/h4-7,14H,3H2,1-2H3,(H,15,16)
InChIKeyPMMGERSQGADHJP-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.79
Rot. Bonds5

About 2-hydroxy-3-methoxy-5-(4-oxobutan-2-yl)benzoic acid

2-hydroxy-3-methoxy-5-(4-oxobutan-2-yl)benzoic acid (PubChem CID 117348574) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-hydroxy-3-methoxy-5-(4-oxobutan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-methoxy-5-(4-oxobutan-2-yl)benzoic acid
PubChem CID117348574
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-hydroxy-3-methoxy-5-(4-oxobutan-2-yl)benzoic acid
SMILESCOc1cc(C(C)CC=O)cc(C(=O)O)c1O
InChIInChI=1S/C12H14O5/c1-7(3-4-13)8-5-9(12(15)16)11(14)10(6-8)17-2/h4-7,14H,3H2,1-2H3,(H,15,16)
InChIKeyPMMGERSQGADHJP-UHFFFAOYSA-N
XLogP1.79
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[carboxy(hydroxy)methyl]-2-hydroxy-3-methoxybenzoic acid
CID 117356941
5-(1,3-diphenylbutyl)-2-hydroxy-3-methoxybenzoic acid
CID 139749495
2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid
CID 117328293
3-(3-bromo-4,5-dimethoxyphenyl)butanal
CID 117462993
3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal
CID 117318153
3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal
CID 117318165
3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal
CID 117349239
3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal
CID 117389143
methyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate
CID 117340588
5-amino-2-hydroxy-3-methoxybenzoic acid
CID 50883012
3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal
CID 117297473
3-[4-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328539

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methoxy-5-(4-oxobutan-2-yl)benzoic acid?
The IUPAC name of 2-hydroxy-3-methoxy-5-(4-oxobutan-2-yl)benzoic acid (CID 117348574) is 2-hydroxy-3-methoxy-5-(4-oxobutan-2-yl)benzoic acid.
What is the SMILES notation for 2-hydroxy-3-methoxy-5-(4-oxobutan-2-yl)benzoic acid?
The canonical SMILES for 2-hydroxy-3-methoxy-5-(4-oxobutan-2-yl)benzoic acid is COc1cc(C(C)CC=O)cc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-methoxy-5-(4-oxobutan-2-yl)benzoic acid?
The InChIKey is PMMGERSQGADHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-7(3-4-13)8-5-9(12(15)16)11(14)10(6-8)17-2/h4-7,14H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-hydroxy-3-methoxy-5-(4-oxobutan-2-yl)benzoic acid?
2-hydroxy-3-methoxy-5-(4-oxobutan-2-yl)benzoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methoxy-5-(4-oxobutan-2-yl)benzoic acid is sourced from PubChem (CID 117348574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).