2,8-dioxaspiro[4.5]decane-3-carboxylic acid

C9H14O4 — CID 138990940

IUPAC2,8-dioxaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1CC2(CCOCC2)CO1
InChIInChI=1S/C9H14O4/c10-8(11)7-5-9(6-13-7)1-3-12-4-2-9/h7H,1-6H2,(H,10,11)
InChIKeyJIPMASNWORKAEP-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.66
Rot. Bonds1

About 2,8-dioxaspiro[4.5]decane-3-carboxylic acid

2,8-dioxaspiro[4.5]decane-3-carboxylic acid (PubChem CID 138990940) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2,8-dioxaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name2,8-dioxaspiro[4.5]decane-3-carboxylic acid
PubChem CID138990940
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2,8-dioxaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1CC2(CCOCC2)CO1
InChIInChI=1S/C9H14O4/c10-8(11)7-5-9(6-13-7)1-3-12-4-2-9/h7H,1-6H2,(H,10,11)
InChIKeyJIPMASNWORKAEP-UHFFFAOYSA-N
XLogP0.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,8-dioxaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 2,8-dioxaspiro[4.5]decane-3-carboxylic acid (CID 138990940) is 2,8-dioxaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 2,8-dioxaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 2,8-dioxaspiro[4.5]decane-3-carboxylic acid is O=C(O)C1CC2(CCOCC2)CO1.
What is the InChIKey of 2,8-dioxaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is JIPMASNWORKAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c10-8(11)7-5-9(6-13-7)1-3-12-4-2-9/h7H,1-6H2,(H,10,11).
What are the key properties of 2,8-dioxaspiro[4.5]decane-3-carboxylic acid?
2,8-dioxaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dioxaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 138990940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).