1-(4-tert-butyl-3-chlorophenyl)cyclopropane-1-carboxylic acid

C14H17ClO2 — CID 105424422

IUPAC1-(4-tert-butyl-3-chlorophenyl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1ccc(C2(C(=O)O)CC2)cc1Cl
InChIInChI=1S/C14H17ClO2/c1-13(2,3)10-5-4-9(8-11(10)15)14(6-7-14)12(16)17/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeySQWPMSPCZNVGEW-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.75
Rot. Bonds2

About 1-(4-tert-butyl-3-chlorophenyl)cyclopropane-1-carboxylic acid

1-(4-tert-butyl-3-chlorophenyl)cyclopropane-1-carboxylic acid (PubChem CID 105424422) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is 1-(4-tert-butyl-3-chlorophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butyl-3-chlorophenyl)cyclopropane-1-carboxylic acid
PubChem CID105424422
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name1-(4-tert-butyl-3-chlorophenyl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1ccc(C2(C(=O)O)CC2)cc1Cl
InChIInChI=1S/C14H17ClO2/c1-13(2,3)10-5-4-9(8-11(10)15)14(6-7-14)12(16)17/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeySQWPMSPCZNVGEW-UHFFFAOYSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-3-chlorophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(4-tert-butyl-3-chlorophenyl)cyclopropane-1-carboxylic acid (CID 105424422) is 1-(4-tert-butyl-3-chlorophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butyl-3-chlorophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(4-tert-butyl-3-chlorophenyl)cyclopropane-1-carboxylic acid is CC(C)(C)c1ccc(C2(C(=O)O)CC2)cc1Cl.
What is the InChIKey of 1-(4-tert-butyl-3-chlorophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is SQWPMSPCZNVGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-13(2,3)10-5-4-9(8-11(10)15)14(6-7-14)12(16)17/h4-5,8H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 1-(4-tert-butyl-3-chlorophenyl)cyclopropane-1-carboxylic acid?
1-(4-tert-butyl-3-chlorophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 252.74 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-3-chlorophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 105424422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).