1-(2-formyl-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid

C13H14O3 — CID 117310769

IUPAC1-(2-formyl-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid
SMILESCc1cc(C=O)c(C2(C(=O)O)CC2)cc1C
InChIInChI=1S/C13H14O3/c1-8-5-10(7-14)11(6-9(8)2)13(3-4-13)12(15)16/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyXRNVQWFOYUDNTA-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.23
Rot. Bonds3

About 1-(2-formyl-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid

1-(2-formyl-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 117310769) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-(2-formyl-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-formyl-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid
PubChem CID117310769
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name1-(2-formyl-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid
SMILESCc1cc(C=O)c(C2(C(=O)O)CC2)cc1C
InChIInChI=1S/C13H14O3/c1-8-5-10(7-14)11(6-9(8)2)13(3-4-13)12(15)16/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyXRNVQWFOYUDNTA-UHFFFAOYSA-N
XLogP2.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-2-formyl-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117344418
1-(2-formyl-5-methylphenyl)cyclopropane-1-carboxylic acid
CID 117292393
1-(2-formyl-5-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 117294459
1-(2-formyl-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117313804
1-(4,5-dimethoxy-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 82496751
1-(2,3,5-trimethylphenyl)cyclobutane-1-carboxylic acid
CID 117311256
1-(4-fluoro-2-formylphenyl)cyclohexane-1-carboxylic acid
CID 117378661
1-(4-fluoro-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84799155
1-(3-bromo-2-hydroxy-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 117458823
1-(4-fluoro-3-hydroxy-2,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84789644
1-(2-fluoro-4-methoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117348898
1-(5-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117481809

Frequently Asked Questions

What is the IUPAC name of 1-(2-formyl-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2-formyl-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid (CID 117310769) is 1-(2-formyl-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2-formyl-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2-formyl-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid is Cc1cc(C=O)c(C2(C(=O)O)CC2)cc1C.
What is the InChIKey of 1-(2-formyl-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is XRNVQWFOYUDNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-8-5-10(7-14)11(6-9(8)2)13(3-4-13)12(15)16/h5-7H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 1-(2-formyl-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid?
1-(2-formyl-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 218.25 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-formyl-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117310769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).