3-(2-methyloxolan-3-yl)prop-2-ynoic acid

C8H10O3 — CID 79763735

IUPAC3-(2-methyloxolan-3-yl)prop-2-ynoic acid
SMILESCC1OCCC1C#CC(=O)O
InChIInChI=1S/C8H10O3/c1-6-7(4-5-11-6)2-3-8(9)10/h6-7H,4-5H2,1H3,(H,9,10)
InChIKeyGMYFRXWYQGOAQC-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.50
Rot. Bonds

About 3-(2-methyloxolan-3-yl)prop-2-ynoic acid

3-(2-methyloxolan-3-yl)prop-2-ynoic acid (PubChem CID 79763735) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 3-(2-methyloxolan-3-yl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(2-methyloxolan-3-yl)prop-2-ynoic acid
PubChem CID79763735
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name3-(2-methyloxolan-3-yl)prop-2-ynoic acid
SMILESCC1OCCC1C#CC(=O)O
InChIInChI=1S/C8H10O3/c1-6-7(4-5-11-6)2-3-8(9)10/h6-7H,4-5H2,1H3,(H,9,10)
InChIKeyGMYFRXWYQGOAQC-UHFFFAOYSA-N
XLogP0.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.50
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-(2-methyloxolan-3-yl)prop-2-ynoic acid?
The IUPAC name of 3-(2-methyloxolan-3-yl)prop-2-ynoic acid (CID 79763735) is 3-(2-methyloxolan-3-yl)prop-2-ynoic acid.
What is the SMILES notation for 3-(2-methyloxolan-3-yl)prop-2-ynoic acid?
The canonical SMILES for 3-(2-methyloxolan-3-yl)prop-2-ynoic acid is CC1OCCC1C#CC(=O)O.
What is the InChIKey of 3-(2-methyloxolan-3-yl)prop-2-ynoic acid?
The InChIKey is GMYFRXWYQGOAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-6-7(4-5-11-6)2-3-8(9)10/h6-7H,4-5H2,1H3,(H,9,10).
What are the key properties of 3-(2-methyloxolan-3-yl)prop-2-ynoic acid?
3-(2-methyloxolan-3-yl)prop-2-ynoic acid has a molecular weight of 154.16 g/mol, XLogP of 0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyloxolan-3-yl)prop-2-ynoic acid is sourced from PubChem (CID 79763735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).