1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid

C13H16O5 — CID 117383426

IUPAC1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1ccc(C2(C(=O)O)CCC2)c(O)c1OC
InChIInChI=1S/C13H16O5/c1-17-9-5-4-8(10(14)11(9)18-2)13(12(15)16)6-3-7-13/h4-5,14H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyORDICHUAOZRDIC-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.92
Rot. Bonds4

About 1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid

1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117383426) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
PubChem CID117383426
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1ccc(C2(C(=O)O)CCC2)c(O)c1OC
InChIInChI=1S/C13H16O5/c1-17-9-5-4-8(10(14)11(9)18-2)13(12(15)16)6-3-7-13/h4-5,14H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyORDICHUAOZRDIC-UHFFFAOYSA-N
XLogP1.92
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117394988
1-(1-hydroxy-5-methoxynaphthalen-2-yl)cyclobutane-1-carboxylic acid
CID 117433459
1-(2-fluoro-3-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117352800
1-(2-chloro-3,4-dimethoxyphenyl)cyclopentane-1-carboxylic acid
CID 117458268
1-(2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid
CID 117446124
1-(2-hydroxy-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117344782
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680
1-(4-fluoro-2,3-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117388602
1-(2-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117344776
1-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)cyclohexane-1-carboxylic acid
CID 117480789
6-(1-aminocyclopropyl)-2,3-dimethoxyphenol
CID 117298428
1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383425

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid (CID 117383426) is 1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid is COc1ccc(C2(C(=O)O)CCC2)c(O)c1OC.
What is the InChIKey of 1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is ORDICHUAOZRDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-17-9-5-4-8(10(14)11(9)18-2)13(12(15)16)6-3-7-13/h4-5,14H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of 1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid?
1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117383426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).