2-(3,5-dimethyl-4-prop-2-ynoxyphenyl)acetic acid

C13H14O3 — CID 163593846

IUPAC2-(3,5-dimethyl-4-prop-2-ynoxyphenyl)acetic acid
SMILESC#CCOc1c(C)cc(CC(=O)O)cc1C
InChIInChI=1S/C13H14O3/c1-4-5-16-13-9(2)6-11(7-10(13)3)8-12(14)15/h1,6-7H,5,8H2,2-3H3,(H,14,15)
InChIKeyGRTKFTAOURJJOZ-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.94
Rot. Bonds4

About 2-(3,5-dimethyl-4-prop-2-ynoxyphenyl)acetic acid

2-(3,5-dimethyl-4-prop-2-ynoxyphenyl)acetic acid (PubChem CID 163593846) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-prop-2-ynoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-prop-2-ynoxyphenyl)acetic acid
PubChem CID163593846
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-(3,5-dimethyl-4-prop-2-ynoxyphenyl)acetic acid
SMILESC#CCOc1c(C)cc(CC(=O)O)cc1C
InChIInChI=1S/C13H14O3/c1-4-5-16-13-9(2)6-11(7-10(13)3)8-12(14)15/h1,6-7H,5,8H2,2-3H3,(H,14,15)
InChIKeyGRTKFTAOURJJOZ-UHFFFAOYSA-N
XLogP1.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-prop-2-ynoxyphenyl)acetic acid?
The IUPAC name of 2-(3,5-dimethyl-4-prop-2-ynoxyphenyl)acetic acid (CID 163593846) is 2-(3,5-dimethyl-4-prop-2-ynoxyphenyl)acetic acid.
What is the SMILES notation for 2-(3,5-dimethyl-4-prop-2-ynoxyphenyl)acetic acid?
The canonical SMILES for 2-(3,5-dimethyl-4-prop-2-ynoxyphenyl)acetic acid is C#CCOc1c(C)cc(CC(=O)O)cc1C.
What is the InChIKey of 2-(3,5-dimethyl-4-prop-2-ynoxyphenyl)acetic acid?
The InChIKey is GRTKFTAOURJJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-4-5-16-13-9(2)6-11(7-10(13)3)8-12(14)15/h1,6-7H,5,8H2,2-3H3,(H,14,15).
What are the key properties of 2-(3,5-dimethyl-4-prop-2-ynoxyphenyl)acetic acid?
2-(3,5-dimethyl-4-prop-2-ynoxyphenyl)acetic acid has a molecular weight of 218.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-prop-2-ynoxyphenyl)acetic acid is sourced from PubChem (CID 163593846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).