2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid

C13H17ClO2 — CID 83138130

IUPAC2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H17ClO2/c1-13(2,3)10(12(15)16)8-9-6-4-5-7-11(9)14/h4-7,10H,8H2,1-3H3,(H,15,16)
InChIKeyUDJFABYIQWPLNV-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.63
Rot. Bonds3

About 2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid

2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid (PubChem CID 83138130) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid
PubChem CID83138130
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H17ClO2/c1-13(2,3)10(12(15)16)8-9-6-4-5-7-11(9)14/h4-7,10H,8H2,1-3H3,(H,15,16)
InChIKeyUDJFABYIQWPLNV-UHFFFAOYSA-N
XLogP3.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-fluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83137365
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83135397
(2R,3R)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95383619
(2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95383620
1-chloro-2-(2,3-dimethylbutyl)benzene
CID 123440272
(2S)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid
CID 100533221
(2R)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid
CID 100533231
4-(2-chlorophenyl)-3-hydroxy-2,2-dimethylbutanamide
CID 90691212
2-[(2-chlorophenyl)methyl]octanoic acid
CID 60793381
4-(2-chlorophenyl)-3-methylbutan-2-one
CID 59397015
3-bromo-4-(2-chlorophenyl)butan-2-one
CID 62395500

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid (CID 83138130) is 2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid is CC(C)(C)C(Cc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid?
The InChIKey is UDJFABYIQWPLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-13(2,3)10(12(15)16)8-9-6-4-5-7-11(9)14/h4-7,10H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid?
2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid has a molecular weight of 240.73 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 83138130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).