2-ethynoxy-6-methylbenzoic acid

C10H8O3 — CID 174180001

IUPAC2-ethynoxy-6-methylbenzoic acid
SMILESC#COc1cccc(C)c1C(=O)O
InChIInChI=1S/C10H8O3/c1-3-13-8-6-4-5-7(2)9(8)10(11)12/h1,4-6H,2H3,(H,11,12)
InChIKeyKHRTWZVNZQICNB-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.66
Rot. Bonds2

About 2-ethynoxy-6-methylbenzoic acid

2-ethynoxy-6-methylbenzoic acid (PubChem CID 174180001) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is 2-ethynoxy-6-methylbenzoic acid.

Molecular Properties

Compound Name2-ethynoxy-6-methylbenzoic acid
PubChem CID174180001
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Name2-ethynoxy-6-methylbenzoic acid
SMILESC#COc1cccc(C)c1C(=O)O
InChIInChI=1S/C10H8O3/c1-3-13-8-6-4-5-7(2)9(8)10(11)12/h1,4-6H,2H3,(H,11,12)
InChIKeyKHRTWZVNZQICNB-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-prop-2-ynoxybenzoic acid
CID 174179997
2-(4-chlorophenoxy)-6-methylbenzoic acid
CID 53418754
2-methyl-6-(2,2,2-trifluoroethoxy)benzoic acid
CID 154815056
sodium;(2-carboxy-3-methylphenyl)mercury;hydrate
CID 6452728
2-fluoro-6-methylbenzoic acid
CID 13478132
ethynyl (2-methylphenyl) carbonate
CID 89437310
2-methyl-6-piperidin-1-ylbenzoic acid
CID 79694992
2,6-diacetyloxybenzoic acid
CID 10007406
2,6-dimethylbenzohydrazide;2,6-dimethylbenzoic acid
CID 161062833
2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid
CID 21117283
2-acetamido-6-methylbenzoic acid
CID 2801400
4-(2,3-dimethylphenoxy)benzoic acid
CID 20987074

Frequently Asked Questions

What is the IUPAC name of 2-ethynoxy-6-methylbenzoic acid?
The IUPAC name of 2-ethynoxy-6-methylbenzoic acid (CID 174180001) is 2-ethynoxy-6-methylbenzoic acid.
What is the SMILES notation for 2-ethynoxy-6-methylbenzoic acid?
The canonical SMILES for 2-ethynoxy-6-methylbenzoic acid is C#COc1cccc(C)c1C(=O)O.
What is the InChIKey of 2-ethynoxy-6-methylbenzoic acid?
The InChIKey is KHRTWZVNZQICNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3/c1-3-13-8-6-4-5-7(2)9(8)10(11)12/h1,4-6H,2H3,(H,11,12).
What are the key properties of 2-ethynoxy-6-methylbenzoic acid?
2-ethynoxy-6-methylbenzoic acid has a molecular weight of 176.17 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynoxy-6-methylbenzoic acid is sourced from PubChem (CID 174180001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).