2-methyl-6-prop-2-ynoxybenzoic acid

C11H10O3 — CID 174179997

IUPAC2-methyl-6-prop-2-ynoxybenzoic acid
SMILESC#CCOc1cccc(C)c1C(=O)O
InChIInChI=1S/C11H10O3/c1-3-7-14-9-6-4-5-8(2)10(9)11(12)13/h1,4-6H,7H2,2H3,(H,12,13)
InChIKeyONBVFMIZPYYICZ-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.71
Rot. Bonds3

About 2-methyl-6-prop-2-ynoxybenzoic acid

2-methyl-6-prop-2-ynoxybenzoic acid (PubChem CID 174179997) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 2-methyl-6-prop-2-ynoxybenzoic acid.

Molecular Properties

Compound Name2-methyl-6-prop-2-ynoxybenzoic acid
PubChem CID174179997
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name2-methyl-6-prop-2-ynoxybenzoic acid
SMILESC#CCOc1cccc(C)c1C(=O)O
InChIInChI=1S/C11H10O3/c1-3-7-14-9-6-4-5-8(2)10(9)11(12)13/h1,4-6H,7H2,2H3,(H,12,13)
InChIKeyONBVFMIZPYYICZ-UHFFFAOYSA-N
XLogP1.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.71
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-ethynoxy-6-methylbenzoic acid
CID 174180001
2-methyl-6-(2,2,2-trifluoroethoxy)benzoic acid
CID 154815056
1-methyl-2-nitro-3-prop-2-ynoxybenzene
CID 60772465
2-but-3-ynoxy-6-methylsulfanylbenzoic acid
CID 106795166
1-(2-ethoxy-6-methylphenyl)ethanone
CID 54221624
(2-methylphenyl) prop-2-ynyl carbonate
CID 175118105
phenyl-(2-prop-2-ynoxyphenyl)methanone
CID 90928602
2,3-bis(prop-2-ynoxy)phenol
CID 139940757
6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid
CID 71368788
6-methyl-1,7-bis(prop-2-ynoxy)naphthalene
CID 167077992
2-(4-chlorophenoxy)-6-methylbenzoic acid
CID 53418754
2,6-dimethyl-N-prop-2-ynylbenzamide
CID 103767922

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-prop-2-ynoxybenzoic acid?
The IUPAC name of 2-methyl-6-prop-2-ynoxybenzoic acid (CID 174179997) is 2-methyl-6-prop-2-ynoxybenzoic acid.
What is the SMILES notation for 2-methyl-6-prop-2-ynoxybenzoic acid?
The canonical SMILES for 2-methyl-6-prop-2-ynoxybenzoic acid is C#CCOc1cccc(C)c1C(=O)O.
What is the InChIKey of 2-methyl-6-prop-2-ynoxybenzoic acid?
The InChIKey is ONBVFMIZPYYICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-3-7-14-9-6-4-5-8(2)10(9)11(12)13/h1,4-6H,7H2,2H3,(H,12,13).
What are the key properties of 2-methyl-6-prop-2-ynoxybenzoic acid?
2-methyl-6-prop-2-ynoxybenzoic acid has a molecular weight of 190.20 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-prop-2-ynoxybenzoic acid is sourced from PubChem (CID 174179997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).