2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid

C14H20O3 — CID 117345113

IUPAC2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)Oc1cccc(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C14H20O3/c1-10(2)17-12-7-5-6-11(8-12)9-14(3,4)13(15)16/h5-8,10H,9H2,1-4H3,(H,15,16)
InChIKeyZNWIWVLHCJPCOB-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.13
Rot. Bonds5

About 2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid

2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid (PubChem CID 117345113) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid
PubChem CID117345113
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)Oc1cccc(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C14H20O3/c1-10(2)17-12-7-5-6-11(8-12)9-14(3,4)13(15)16/h5-8,10H,9H2,1-4H3,(H,15,16)
InChIKeyZNWIWVLHCJPCOB-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-cyclopentyloxyphenyl)-2,2-dimethylpropanoic acid
CID 117410573
3-(3-iodophenyl)-2,2-dimethylpropanoic acid
CID 138508187
2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 117404459
2-(3-propan-2-yloxyphenyl)acetyl chloride
CID 18333440
3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117107885
(2R)-2-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]propanoic acid
CID 119244137
4-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 54796749
2-methyl-1-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]propan-2-ol
CID 111336303
N-(2-amino-2-methylpropyl)-2-(3-propan-2-yloxyphenyl)acetamide;hydrochloride
CID 119626689
1-phenyl-N-[(3-propan-2-yloxyphenyl)methyl]methanamine
CID 39357787
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
2-methyl-2-phenyl-N-[(3-propan-2-yloxyphenyl)methoxy]propanamide
CID 56574152

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid (CID 117345113) is 2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid is CC(C)Oc1cccc(CC(C)(C)C(=O)O)c1.
What is the InChIKey of 2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is ZNWIWVLHCJPCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(2)17-12-7-5-6-11(8-12)9-14(3,4)13(15)16/h5-8,10H,9H2,1-4H3,(H,15,16).
What are the key properties of 2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid?
2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 117345113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).