4-ethynyl-4-hydroxyoxane-2-carboxylic acid

C8H10O4 — CID 18616476

IUPAC4-ethynyl-4-hydroxyoxane-2-carboxylic acid
SMILESC#CC1(O)CCOC(C(=O)O)C1
InChIInChI=1S/C8H10O4/c1-2-8(11)3-4-12-6(5-8)7(9)10/h1,6,11H,3-5H2,(H,9,10)
InChIKeyCQUVDFXPPJNBKY-UHFFFAOYSA-N
MW170.16 g/mol
LogP-0.39
Rot. Bonds1

About 4-ethynyl-4-hydroxyoxane-2-carboxylic acid

4-ethynyl-4-hydroxyoxane-2-carboxylic acid (PubChem CID 18616476) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 4-ethynyl-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name4-ethynyl-4-hydroxyoxane-2-carboxylic acid
PubChem CID18616476
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name4-ethynyl-4-hydroxyoxane-2-carboxylic acid
SMILESC#CC1(O)CCOC(C(=O)O)C1
InChIInChI=1S/C8H10O4/c1-2-8(11)3-4-12-6(5-8)7(9)10/h1,6,11H,3-5H2,(H,9,10)
InChIKeyCQUVDFXPPJNBKY-UHFFFAOYSA-N
XLogP-0.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-ethynyl-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of 4-ethynyl-4-hydroxyoxane-2-carboxylic acid (CID 18616476) is 4-ethynyl-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 4-ethynyl-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for 4-ethynyl-4-hydroxyoxane-2-carboxylic acid is C#CC1(O)CCOC(C(=O)O)C1.
What is the InChIKey of 4-ethynyl-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is CQUVDFXPPJNBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-8(11)3-4-12-6(5-8)7(9)10/h1,6,11H,3-5H2,(H,9,10).
What are the key properties of 4-ethynyl-4-hydroxyoxane-2-carboxylic acid?
4-ethynyl-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of -0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 18616476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).