3-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid

C14H18O6 — CID 117453460

IUPAC3-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid
SMILESCOC(=O)c1cc(CC(C)(C)C(=O)O)c(O)c(OC)c1
InChIInChI=1S/C14H18O6/c1-14(2,13(17)18)7-9-5-8(12(16)20-4)6-10(19-3)11(9)15/h5-6,15H,7H2,1-4H3,(H,17,18)
InChIKeyYGVBPFHKVDMIMG-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.84
Rot. Bonds5

About 3-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid

3-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117453460) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 3-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid
PubChem CID117453460
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name3-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid
SMILESCOC(=O)c1cc(CC(C)(C)C(=O)O)c(O)c(OC)c1
InChIInChI=1S/C14H18O6/c1-14(2,13(17)18)7-9-5-8(12(16)20-4)6-10(19-3)11(9)15/h5-6,15H,7H2,1-4H3,(H,17,18)
InChIKeyYGVBPFHKVDMIMG-UHFFFAOYSA-N
XLogP1.84
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid
CID 163051387
methyl 4-hydroxy-3-iodo-5-methoxybenzoate
CID 53426739
3-(4-methoxy-2,5-dimethylphenyl)-2,2-dimethylpropanoic acid
CID 82291639
3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid
CID 138111814
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
methyl 4-hydroxy-3-(1-hydroxyethyl)-5-methoxybenzoate
CID 117325019
methyl 4-amino-3-(aminomethyl)-5-methoxybenzoate
CID 122501341
3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117325436
methyl 4-bromo-3-(hydroxymethyl)-5-methoxybenzoate
CID 67562567
3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2,2-dimethylpropanoic acid
CID 117472164
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443306
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443311

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid (CID 117453460) is 3-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid is COC(=O)c1cc(CC(C)(C)C(=O)O)c(O)c(OC)c1.
What is the InChIKey of 3-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is YGVBPFHKVDMIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-14(2,13(17)18)7-9-5-8(12(16)20-4)6-10(19-3)11(9)15/h5-6,15H,7H2,1-4H3,(H,17,18).
What are the key properties of 3-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid?
3-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 282.29 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117453460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).