2-[3-(2-methoxy-2-methylpropyl)phenyl]acetic acid

C13H18O3 — CID 117111528

IUPAC2-[3-(2-methoxy-2-methylpropyl)phenyl]acetic acid
SMILESCOC(C)(C)Cc1cccc(CC(=O)O)c1
InChIInChI=1S/C13H18O3/c1-13(2,16-3)9-11-6-4-5-10(7-11)8-12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15)
InChIKeyPOYODQOEZDECMR-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.28
Rot. Bonds5

About 2-[3-(2-methoxy-2-methylpropyl)phenyl]acetic acid

2-[3-(2-methoxy-2-methylpropyl)phenyl]acetic acid (PubChem CID 117111528) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-[3-(2-methoxy-2-methylpropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-methoxy-2-methylpropyl)phenyl]acetic acid
PubChem CID117111528
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-[3-(2-methoxy-2-methylpropyl)phenyl]acetic acid
SMILESCOC(C)(C)Cc1cccc(CC(=O)O)c1
InChIInChI=1S/C13H18O3/c1-13(2,16-3)9-11-6-4-5-10(7-11)8-12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15)
InChIKeyPOYODQOEZDECMR-UHFFFAOYSA-N
XLogP2.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(2-methoxy-2-methylpropyl)phenyl]methanamine
CID 117110763
1-[3-(2-methoxy-2-methylpropyl)phenyl]-2-methylpropan-2-amine
CID 117111966
(2-methoxy-2-methylpropyl)benzene
CID 3842751
1-[3-(2-methoxy-2-methylpropyl)phenyl]propan-2-ol
CID 117114454
2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid
CID 21340968
5-[3-(2-methoxy-2-methylpropyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111159
4-[3-(2-methoxy-2-methylpropyl)phenyl]butan-1-amine
CID 117115621
2-[3-[(1-methoxycyclopropyl)methyl]phenyl]acetic acid
CID 117111536
2-(3-benzylphenyl)acetic acid
CID 22590987
1-[3-(2-methoxy-2-methylpropyl)phenyl]cyclopropan-1-ol
CID 117117355
2-(3-aminophenyl)acetic acid;propanoic acid
CID 175479045
2-[3-(2-phenylpropan-2-yloxy)phenyl]acetic acid
CID 69488903

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxy-2-methylpropyl)phenyl]acetic acid?
The IUPAC name of 2-[3-(2-methoxy-2-methylpropyl)phenyl]acetic acid (CID 117111528) is 2-[3-(2-methoxy-2-methylpropyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(2-methoxy-2-methylpropyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-(2-methoxy-2-methylpropyl)phenyl]acetic acid is COC(C)(C)Cc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(2-methoxy-2-methylpropyl)phenyl]acetic acid?
The InChIKey is POYODQOEZDECMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-13(2,16-3)9-11-6-4-5-10(7-11)8-12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15).
What are the key properties of 2-[3-(2-methoxy-2-methylpropyl)phenyl]acetic acid?
2-[3-(2-methoxy-2-methylpropyl)phenyl]acetic acid has a molecular weight of 222.28 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxy-2-methylpropyl)phenyl]acetic acid is sourced from PubChem (CID 117111528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).