3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid

C16H23ClO2 — CID 117454745

IUPAC3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid
SMILESCCC(CC)c1ccc(CC(C)(C)C(=O)O)cc1Cl
InChIInChI=1S/C16H23ClO2/c1-5-12(6-2)13-8-7-11(9-14(13)17)10-16(3,4)15(18)19/h7-9,12H,5-6,10H2,1-4H3,(H,18,19)
InChIKeyIGIHKYRXWZSZPH-UHFFFAOYSA-N
MW282.81 g/mol
LogP4.90
Rot. Bonds6

About 3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid

3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117454745) has the molecular formula C16H23ClO2 and a molecular weight of 282.81 g/mol. Its IUPAC name is 3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid
PubChem CID117454745
Molecular FormulaC16H23ClO2
Molecular Weight282.81 g/mol
Exact Mass282.14
IUPAC Name3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid
SMILESCCC(CC)c1ccc(CC(C)(C)C(=O)O)cc1Cl
InChIInChI=1S/C16H23ClO2/c1-5-12(6-2)13-8-7-11(9-14(13)17)10-16(3,4)15(18)19/h7-9,12H,5-6,10H2,1-4H3,(H,18,19)
InChIKeyIGIHKYRXWZSZPH-UHFFFAOYSA-N
XLogP4.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid (CID 117454745) is 3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid is CCC(CC)c1ccc(CC(C)(C)C(=O)O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is IGIHKYRXWZSZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO2/c1-5-12(6-2)13-8-7-11(9-14(13)17)10-16(3,4)15(18)19/h7-9,12H,5-6,10H2,1-4H3,(H,18,19).
What are the key properties of 3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid?
3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 282.81 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117454745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).