3-(6-oxaspiro[2.5]octan-2-yl)prop-2-ynoic acid

C10H12O3 — CID 170903672

IUPAC3-(6-oxaspiro[2.5]octan-2-yl)prop-2-ynoic acid
SMILESO=C(O)C#CC1CC12CCOCC2
InChIInChI=1S/C10H12O3/c11-9(12)2-1-8-7-10(8)3-5-13-6-4-10/h8H,3-7H2,(H,11,12)
InChIKeyVXWHXYUNZUXXGK-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.89
Rot. Bonds

About 3-(6-oxaspiro[2.5]octan-2-yl)prop-2-ynoic acid

3-(6-oxaspiro[2.5]octan-2-yl)prop-2-ynoic acid (PubChem CID 170903672) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-(6-oxaspiro[2.5]octan-2-yl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(6-oxaspiro[2.5]octan-2-yl)prop-2-ynoic acid
PubChem CID170903672
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-(6-oxaspiro[2.5]octan-2-yl)prop-2-ynoic acid
SMILESO=C(O)C#CC1CC12CCOCC2
InChIInChI=1S/C10H12O3/c11-9(12)2-1-8-7-10(8)3-5-13-6-4-10/h8H,3-7H2,(H,11,12)
InChIKeyVXWHXYUNZUXXGK-UHFFFAOYSA-N
XLogP0.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.89
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-(6-oxaspiro[2.5]octan-2-yl)prop-2-ynoic acid?
The IUPAC name of 3-(6-oxaspiro[2.5]octan-2-yl)prop-2-ynoic acid (CID 170903672) is 3-(6-oxaspiro[2.5]octan-2-yl)prop-2-ynoic acid.
What is the SMILES notation for 3-(6-oxaspiro[2.5]octan-2-yl)prop-2-ynoic acid?
The canonical SMILES for 3-(6-oxaspiro[2.5]octan-2-yl)prop-2-ynoic acid is O=C(O)C#CC1CC12CCOCC2.
What is the InChIKey of 3-(6-oxaspiro[2.5]octan-2-yl)prop-2-ynoic acid?
The InChIKey is VXWHXYUNZUXXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c11-9(12)2-1-8-7-10(8)3-5-13-6-4-10/h8H,3-7H2,(H,11,12).
What are the key properties of 3-(6-oxaspiro[2.5]octan-2-yl)prop-2-ynoic acid?
3-(6-oxaspiro[2.5]octan-2-yl)prop-2-ynoic acid has a molecular weight of 180.20 g/mol, XLogP of 0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxaspiro[2.5]octan-2-yl)prop-2-ynoic acid is sourced from PubChem (CID 170903672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).