2-prop-1-ynoxybenzoic acid

C10H8O3 — CID 67413245

IUPAC2-prop-1-ynoxybenzoic acid
SMILESCC#COc1ccccc1C(=O)O
InChIInChI=1S/C10H8O3/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,1H3,(H,11,12)
InChIKeyWVOGVMLSTBHMAT-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.74
Rot. Bonds2

About 2-prop-1-ynoxybenzoic acid

2-prop-1-ynoxybenzoic acid (PubChem CID 67413245) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is 2-prop-1-ynoxybenzoic acid.

Molecular Properties

Compound Name2-prop-1-ynoxybenzoic acid
PubChem CID67413245
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Name2-prop-1-ynoxybenzoic acid
SMILESCC#COc1ccccc1C(=O)O
InChIInChI=1S/C10H8O3/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,1H3,(H,11,12)
InChIKeyWVOGVMLSTBHMAT-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
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-prop-1-ynoxybenzoic acid?
The IUPAC name of 2-prop-1-ynoxybenzoic acid (CID 67413245) is 2-prop-1-ynoxybenzoic acid.
What is the SMILES notation for 2-prop-1-ynoxybenzoic acid?
The canonical SMILES for 2-prop-1-ynoxybenzoic acid is CC#COc1ccccc1C(=O)O.
What is the InChIKey of 2-prop-1-ynoxybenzoic acid?
The InChIKey is WVOGVMLSTBHMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,1H3,(H,11,12).
What are the key properties of 2-prop-1-ynoxybenzoic acid?
2-prop-1-ynoxybenzoic acid has a molecular weight of 176.17 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-ynoxybenzoic acid is sourced from PubChem (CID 67413245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).