1-(4-tert-butylphenyl)cyclopropane-1-carboxylic acid

C14H18O2 — CID 16768964

IUPAC1-(4-tert-butylphenyl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C14H18O2/c1-13(2,3)10-4-6-11(7-5-10)14(8-9-14)12(15)16/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyAYUZKGVLRKUOAP-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.10
Rot. Bonds2

About 1-(4-tert-butylphenyl)cyclopropane-1-carboxylic acid

1-(4-tert-butylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 16768964) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)cyclopropane-1-carboxylic acid
PubChem CID16768964
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1-(4-tert-butylphenyl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C14H18O2/c1-13(2,3)10-4-6-11(7-5-10)14(8-9-14)12(15)16/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyAYUZKGVLRKUOAP-UHFFFAOYSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(4-tert-butylphenyl)cyclopropane-1-carboxylic acid (CID 16768964) is 1-(4-tert-butylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(4-tert-butylphenyl)cyclopropane-1-carboxylic acid is CC(C)(C)c1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is AYUZKGVLRKUOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-13(2,3)10-4-6-11(7-5-10)14(8-9-14)12(15)16/h4-7H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 1-(4-tert-butylphenyl)cyclopropane-1-carboxylic acid?
1-(4-tert-butylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 218.30 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 16768964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).