1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid

C14H18O4 — CID 117379031

IUPAC1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(C)cc(C2(C(=O)O)CCC2)c1OC
InChIInChI=1S/C14H18O4/c1-9-7-10(12(18-3)11(8-9)17-2)14(13(15)16)5-4-6-14/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyIBGSRQGYWXVEFR-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.52
Rot. Bonds4

About 1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid

1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117379031) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
PubChem CID117379031
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(C)cc(C2(C(=O)O)CCC2)c1OC
InChIInChI=1S/C14H18O4/c1-9-7-10(12(18-3)11(8-9)17-2)14(13(15)16)5-4-6-14/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyIBGSRQGYWXVEFR-UHFFFAOYSA-N
XLogP2.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117424265
1-(3-chloro-2-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117454417
1-(5-chloro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117394916
1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117352658
1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
CID 117477555
1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
CID 117495347
1-(3-hydroxy-4,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383430
1-(2,3,5-trimethylphenyl)cyclobutane-1-carboxylic acid
CID 117311256
1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383426
1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383425
1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117394985
1-(2-fluoro-4-methoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117348898

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid (CID 117379031) is 1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid is COc1cc(C)cc(C2(C(=O)O)CCC2)c1OC.
What is the InChIKey of 1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is IBGSRQGYWXVEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9-7-10(12(18-3)11(8-9)17-2)14(13(15)16)5-4-6-14/h7-8H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid?
1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 250.29 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117379031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).