oxolane-3-carboxylic acid

C5H8O3 — CID 4661317

IUPACoxolane-3-carboxylic acid
SMILESO=C(O)C1CCOC1
InChIInChI=1S/C5H8O3/c6-5(7)4-1-2-8-3-4/h4H,1-3H2,(H,6,7)
InChIKeyBOTREHHXSQGWTR-UHFFFAOYSA-N
MW116.12 g/mol
LogP0.11
Rot. Bonds1

About oxolane-3-carboxylic acid

oxolane-3-carboxylic acid (PubChem CID 4661317) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is oxolane-3-carboxylic acid.

Molecular Properties

Compound Nameoxolane-3-carboxylic acid
PubChem CID4661317
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Nameoxolane-3-carboxylic acid
SMILESO=C(O)C1CCOC1
InChIInChI=1S/C5H8O3/c6-5(7)4-1-2-8-3-4/h4H,1-3H2,(H,6,7)
InChIKeyBOTREHHXSQGWTR-UHFFFAOYSA-N
XLogP0.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of oxolane-3-carboxylic acid?
The IUPAC name of oxolane-3-carboxylic acid (CID 4661317) is oxolane-3-carboxylic acid.
What is the SMILES notation for oxolane-3-carboxylic acid?
The canonical SMILES for oxolane-3-carboxylic acid is O=C(O)C1CCOC1.
What is the InChIKey of oxolane-3-carboxylic acid?
The InChIKey is BOTREHHXSQGWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3/c6-5(7)4-1-2-8-3-4/h4H,1-3H2,(H,6,7).
What are the key properties of oxolane-3-carboxylic acid?
oxolane-3-carboxylic acid has a molecular weight of 116.12 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane-3-carboxylic acid is sourced from PubChem (CID 4661317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).