2-(3-chlorophenyl)-3,3-dimethylbutanoic acid

C12H15ClO2 — CID 83823565

IUPAC2-(3-chlorophenyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C12H15ClO2/c1-12(2,3)10(11(14)15)8-5-4-6-9(13)7-8/h4-7,10H,1-3H3,(H,14,15)
InChIKeyRIIBQLAYTBIOCB-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.55
Rot. Bonds2

About 2-(3-chlorophenyl)-3,3-dimethylbutanoic acid

2-(3-chlorophenyl)-3,3-dimethylbutanoic acid (PubChem CID 83823565) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3,3-dimethylbutanoic acid
PubChem CID83823565
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name2-(3-chlorophenyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C12H15ClO2/c1-12(2,3)10(11(14)15)8-5-4-6-9(13)7-8/h4-7,10H,1-3H3,(H,14,15)
InChIKeyRIIBQLAYTBIOCB-UHFFFAOYSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-chlorophenyl)-3-ethyl-3-hydroxypentanoic acid
CID 68853059
2-(3-aminophenyl)-3,3-dimethylbutanoic acid
CID 151643541
2-(3-chlorophenyl)-3-oxobutanoic acid
CID 118537968
2-(3-chlorophenyl)-3-fluorobutanoic acid
CID 105470514
(2R)-2-amino-2-(3-chlorophenyl)acetic acid;hydrochloride
CID 91800311
2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445020
(2S,3S)-3-amino-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 2762309
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
CID 62979883
(1R)-1-(3-chlorophenyl)-2-methylpropan-1-ol
CID 93312224
3-(3-chlorophenyl)-N,4,4-trimethylpentanamide
CID 82088364
3-(3-chlorophenyl)butanoic acid
CID 71683749
2-(3-chlorophenyl)-2-hydrazinylacetic acid
CID 82125968

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(3-chlorophenyl)-3,3-dimethylbutanoic acid (CID 83823565) is 2-(3-chlorophenyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(3-chlorophenyl)-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3,3-dimethylbutanoic acid?
The InChIKey is RIIBQLAYTBIOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-12(2,3)10(11(14)15)8-5-4-6-9(13)7-8/h4-7,10H,1-3H3,(H,14,15).
What are the key properties of 2-(3-chlorophenyl)-3,3-dimethylbutanoic acid?
2-(3-chlorophenyl)-3,3-dimethylbutanoic acid has a molecular weight of 226.70 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 83823565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).