3-hydroxy-5-prop-2-ynoxybenzoic acid

C10H8O4 — CID 126554349

IUPAC3-hydroxy-5-prop-2-ynoxybenzoic acid
SMILESC#CCOc1cc(O)cc(C(=O)O)c1
InChIInChI=1S/C10H8O4/c1-2-3-14-9-5-7(10(12)13)4-8(11)6-9/h1,4-6,11H,3H2,(H,12,13)
InChIKeyQHKYDESSWKYKDB-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.10
Rot. Bonds3

About 3-hydroxy-5-prop-2-ynoxybenzoic acid

3-hydroxy-5-prop-2-ynoxybenzoic acid (PubChem CID 126554349) has the molecular formula C10H8O4 and a molecular weight of 192.17 g/mol. Its IUPAC name is 3-hydroxy-5-prop-2-ynoxybenzoic acid.

Molecular Properties

Compound Name3-hydroxy-5-prop-2-ynoxybenzoic acid
PubChem CID126554349
Molecular FormulaC10H8O4
Molecular Weight192.17 g/mol
Exact Mass192.04
IUPAC Name3-hydroxy-5-prop-2-ynoxybenzoic acid
SMILESC#CCOc1cc(O)cc(C(=O)O)c1
InChIInChI=1S/C10H8O4/c1-2-3-14-9-5-7(10(12)13)4-8(11)6-9/h1,4-6,11H,3H2,(H,12,13)
InChIKeyQHKYDESSWKYKDB-UHFFFAOYSA-N
XLogP1.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-5-prop-2-ynoxybenzoic acid
CID 130796858
3-methyl-5-prop-2-ynoxyphenol
CID 87477485
methyl 3,5-bis(prop-2-ynoxy)benzoate
CID 3566176
3,4,5-trihydroxybenzoic acid;3,4,5-tris(prop-2-ynoxy)benzoic acid
CID 165057853
3,5-dihydroxybenzoic acid
CID 66745884
(4-hydroxyphenyl)-(4-prop-2-ynoxyphenyl)methanone
CID 46229706
4-hydroxy-2-prop-2-ynoxybenzoic acid
CID 156621026
[3,5-bis(prop-2-ynoxy)phenyl]methyl acetate
CID 59806471
bis(3,5-dihydroxybenzoic acid);ethane-1,2-diol
CID 68729740
2-(2-methoxyethoxy)ethyl 3,5-bis(prop-2-ynoxy)benzoate
CID 138976530
3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid
CID 89081793
3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid
CID 170682084

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-prop-2-ynoxybenzoic acid?
The IUPAC name of 3-hydroxy-5-prop-2-ynoxybenzoic acid (CID 126554349) is 3-hydroxy-5-prop-2-ynoxybenzoic acid.
What is the SMILES notation for 3-hydroxy-5-prop-2-ynoxybenzoic acid?
The canonical SMILES for 3-hydroxy-5-prop-2-ynoxybenzoic acid is C#CCOc1cc(O)cc(C(=O)O)c1.
What is the InChIKey of 3-hydroxy-5-prop-2-ynoxybenzoic acid?
The InChIKey is QHKYDESSWKYKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4/c1-2-3-14-9-5-7(10(12)13)4-8(11)6-9/h1,4-6,11H,3H2,(H,12,13).
What are the key properties of 3-hydroxy-5-prop-2-ynoxybenzoic acid?
3-hydroxy-5-prop-2-ynoxybenzoic acid has a molecular weight of 192.17 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-prop-2-ynoxybenzoic acid is sourced from PubChem (CID 126554349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).