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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Related Compounds

2-(3-chloro-5-ethylphenyl)-2-hydroxyacetic acid
CID 117305915
3-[3-(2-fluoropropyl)phenyl]-3-methylbutanoic acid
CID 117349432
3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid
CID 117419962
3-methyl-3-[3-(2,2,2-trifluoroethyl)phenyl]butanoic acid
CID 117404449
1-[3-chloro-5-(2-fluoropropan-2-yl)phenyl]propan-2-one
CID 138723380
3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid
CID 117466848
3-amino-3-(3-chlorophenyl)butanoic acid
CID 64664943
3-(3,5-difluoro-4-methylsulfonylphenyl)-3-methylbutanoic acid
CID 117471936
5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid
CID 117398703
3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid
CID 115485104
2-(3-ethyl-5-methoxyphenyl)-2-methylpropan-1-ol
CID 117297890
3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid
CID 115112927

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).