1,4-dioxaspiro[4.5]decane-3-carboxylic acid

C9H14O4 — CID 19811034

IUPAC1,4-dioxaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1COC2(CCCCC2)O1
InChIInChI=1S/C9H14O4/c10-8(11)7-6-12-9(13-7)4-2-1-3-5-9/h7H,1-6H2,(H,10,11)
InChIKeyGLNQMQSJMDLEGJ-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.15
Rot. Bonds1

About 1,4-dioxaspiro[4.5]decane-3-carboxylic acid

1,4-dioxaspiro[4.5]decane-3-carboxylic acid (PubChem CID 19811034) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decane-3-carboxylic acid
PubChem CID19811034
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name1,4-dioxaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1COC2(CCCCC2)O1
InChIInChI=1S/C9H14O4/c10-8(11)7-6-12-9(13-7)4-2-1-3-5-9/h7H,1-6H2,(H,10,11)
InChIKeyGLNQMQSJMDLEGJ-UHFFFAOYSA-N
XLogP1.15
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 ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 1,4-dioxaspiro[4.5]decane-3-carboxylic acid (CID 19811034) is 1,4-dioxaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 1,4-dioxaspiro[4.5]decane-3-carboxylic acid is O=C(O)C1COC2(CCCCC2)O1.
What is the InChIKey of 1,4-dioxaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is GLNQMQSJMDLEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c10-8(11)7-6-12-9(13-7)4-2-1-3-5-9/h7H,1-6H2,(H,10,11).
What are the key properties of 1,4-dioxaspiro[4.5]decane-3-carboxylic acid?
1,4-dioxaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 19811034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).