3-(3-chloro-5-ethylphenyl)-3-methylbutanoic acid

C13H17ClO2 — CID 117354103

IUPAC3-(3-chloro-5-ethylphenyl)-3-methylbutanoic acid
SMILESCCc1cc(Cl)cc(C(C)(C)CC(=O)O)c1
InChIInChI=1S/C13H17ClO2/c1-4-9-5-10(7-11(14)6-9)13(2,3)8-12(15)16/h5-7H,4,8H2,1-3H3,(H,15,16)
InChIKeyQPXPNNAOYAKGTB-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.65
Rot. Bonds4

About 3-(3-chloro-5-ethylphenyl)-3-methylbutanoic acid

3-(3-chloro-5-ethylphenyl)-3-methylbutanoic acid (PubChem CID 117354103) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-(3-chloro-5-ethylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-chloro-5-ethylphenyl)-3-methylbutanoic acid
PubChem CID117354103
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name3-(3-chloro-5-ethylphenyl)-3-methylbutanoic acid
SMILESCCc1cc(Cl)cc(C(C)(C)CC(=O)O)c1
InChIInChI=1S/C13H17ClO2/c1-4-9-5-10(7-11(14)6-9)13(2,3)8-12(15)16/h5-7H,4,8H2,1-3H3,(H,15,16)
InChIKeyQPXPNNAOYAKGTB-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-ethylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(3-chloro-5-ethylphenyl)-3-methylbutanoic acid (CID 117354103) is 3-(3-chloro-5-ethylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3-chloro-5-ethylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(3-chloro-5-ethylphenyl)-3-methylbutanoic acid is CCc1cc(Cl)cc(C(C)(C)CC(=O)O)c1.
What is the InChIKey of 3-(3-chloro-5-ethylphenyl)-3-methylbutanoic acid?
The InChIKey is QPXPNNAOYAKGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-4-9-5-10(7-11(14)6-9)13(2,3)8-12(15)16/h5-7H,4,8H2,1-3H3,(H,15,16).
What are the key properties of 3-(3-chloro-5-ethylphenyl)-3-methylbutanoic acid?
3-(3-chloro-5-ethylphenyl)-3-methylbutanoic acid has a molecular weight of 240.73 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-ethylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117354103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).