3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoic acid

C11H18O4 — CID 10824710

IUPAC3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoic acid
SMILESO=C(O)CCC1CCCCC12OCCO2
InChIInChI=1S/C11H18O4/c12-10(13)5-4-9-3-1-2-6-11(9)14-7-8-15-11/h9H,1-8H2,(H,12,13)
InChIKeyCKOXYMXSIHWICW-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.78
Rot. Bonds3

About 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoic acid

3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoic acid (PubChem CID 10824710) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoic acid
PubChem CID10824710
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoic acid
SMILESO=C(O)CCC1CCCCC12OCCO2
InChIInChI=1S/C11H18O4/c12-10(13)5-4-9-3-1-2-6-11(9)14-7-8-15-11/h9H,1-8H2,(H,12,13)
InChIKeyCKOXYMXSIHWICW-UHFFFAOYSA-N
XLogP1.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1,4-dioxaspiro(4.5)decane-8-carboxylate
CID 10488810
Methyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 10845708
Methyl 3-(1,4-dioxaspiro[4.5]dec-6-yl)propanoate
CID 3791580
1,4-Dioxaspiro[4.5]decane-8-carboxylic acid
CID 11745334
2-(1,4-Dioxaspiro(4.5)decan-8-yl)acetic acid
CID 15101121
8-Methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 22591379
methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]acetate
CID 11506757
1,4-Dioxaspiro[4.5]decane-6-acetic acid
CID 10943501
8-Fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 130068044
8-(Fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 162678887
1,4-Dioxaspiro[4.5]decane-8-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175932026
Methyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)acetate
CID 67511443

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoic acid?
The IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoic acid (CID 10824710) is 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoic acid.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoic acid?
The canonical SMILES for 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoic acid is O=C(O)CCC1CCCCC12OCCO2.
What is the InChIKey of 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoic acid?
The InChIKey is CKOXYMXSIHWICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c12-10(13)5-4-9-3-1-2-6-11(9)14-7-8-15-11/h9H,1-8H2,(H,12,13).
What are the key properties of 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoic acid?
3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoic acid has a molecular weight of 214.26 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoic acid is sourced from PubChem (CID 10824710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).