1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid

C13H16O5 — CID 117383425

IUPAC1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CCC2)c(OC)cc1O
InChIInChI=1S/C13H16O5/c1-17-10-7-9(14)11(18-2)6-8(10)13(12(15)16)4-3-5-13/h6-7,14H,3-5H2,1-2H3,(H,15,16)
InChIKeyPNEIEXHHYADRKH-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.92
Rot. Bonds4

About 1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid

1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117383425) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
PubChem CID117383425
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CCC2)c(OC)cc1O
InChIInChI=1S/C13H16O5/c1-17-10-7-9(14)11(18-2)6-8(10)13(12(15)16)4-3-5-13/h6-7,14H,3-5H2,1-2H3,(H,15,16)
InChIKeyPNEIEXHHYADRKH-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-(5-hydroxy-2,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117348579
1-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117446135
1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117394985
1-(2-fluoro-4-hydroxy-5-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117324881
1-(2-chloro-5-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 105425975
1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117461580
1-(2-hydroxy-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117344782
1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117477560
1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid
CID 117490712
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentane-1-carboxylic acid
CID 117445897
1-(2,5-dichloro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117466952
1-(5-chloro-2-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 117454399

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid (CID 117383425) is 1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid is COc1cc(C2(C(=O)O)CCC2)c(OC)cc1O.
What is the InChIKey of 1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is PNEIEXHHYADRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-17-10-7-9(14)11(18-2)6-8(10)13(12(15)16)4-3-5-13/h6-7,14H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid?
1-(4-hydroxy-2,5-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-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117383425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).