3-prop-2-ynoxyphenol

C9H8O2 — CID 11073569

IUPAC3-prop-2-ynoxyphenol
SMILESC#CCOc1cccc(O)c1
InChIInChI=1S/C9H8O2/c1-2-6-11-9-5-3-4-8(10)7-9/h1,3-5,7,10H,6H2
InChIKeyFTDMYZWKKGITHT-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.40
Rot. Bonds2

About 3-prop-2-ynoxyphenol

3-prop-2-ynoxyphenol (PubChem CID 11073569) has the molecular formula C9H8O2 and a molecular weight of 148.16 g/mol. Its IUPAC name is 3-prop-2-ynoxyphenol.

Molecular Properties

Compound Name3-prop-2-ynoxyphenol
PubChem CID11073569
Molecular FormulaC9H8O2
Molecular Weight148.16 g/mol
Exact Mass148.05
IUPAC Name3-prop-2-ynoxyphenol
SMILESC#CCOc1cccc(O)c1
InChIInChI=1S/C9H8O2/c1-2-6-11-9-5-3-4-8(10)7-9/h1,3-5,7,10H,6H2
InChIKeyFTDMYZWKKGITHT-UHFFFAOYSA-N
XLogP1.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.40
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 3-prop-2-ynoxyphenol?
The IUPAC name of 3-prop-2-ynoxyphenol (CID 11073569) is 3-prop-2-ynoxyphenol.
What is the SMILES notation for 3-prop-2-ynoxyphenol?
The canonical SMILES for 3-prop-2-ynoxyphenol is C#CCOc1cccc(O)c1.
What is the InChIKey of 3-prop-2-ynoxyphenol?
The InChIKey is FTDMYZWKKGITHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2/c1-2-6-11-9-5-3-4-8(10)7-9/h1,3-5,7,10H,6H2.
What are the key properties of 3-prop-2-ynoxyphenol?
3-prop-2-ynoxyphenol has a molecular weight of 148.16 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynoxyphenol is sourced from PubChem (CID 11073569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).