3-ethyl-8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid

C12H20O4 — CID 118342997

IUPAC3-ethyl-8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
SMILESCCC1COC2(CCC(C)(C(=O)O)CC2)O1
InChIInChI=1S/C12H20O4/c1-3-9-8-15-12(16-9)6-4-11(2,5-7-12)10(13)14/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyFIXUISASJPZTDH-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.17
Rot. Bonds2

About 3-ethyl-8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid

3-ethyl-8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid (PubChem CID 118342997) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-ethyl-8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
PubChem CID118342997
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3-ethyl-8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
SMILESCCC1COC2(CCC(C)(C(=O)O)CC2)O1
InChIInChI=1S/C12H20O4/c1-3-9-8-15-12(16-9)6-4-11(2,5-7-12)10(13)14/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyFIXUISASJPZTDH-UHFFFAOYSA-N
XLogP2.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1,4-dioxaspiro[4.4]nonane
CID 20802298
(3S)-3-ethyl-1,4-dioxaspiro[4.5]decane
CID 129156956
5,8-dioxaspiro[3.4]octan-7-ylmethyl acetate
CID 54401844
1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122008900
4,4-diethyl-1-methylcyclohexane-1-carboxylic acid
CID 167456662
4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid
CID 4227726
N'-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N-ethyloxamide
CID 7647063
ethane;7-ethyl-2-methyl-5,8-dioxa-2-azaspiro[3.4]octane
CID 144742109
3-propyl-1,4-dioxaspiro[4.4]nonane
CID 14592507
1,4-dioxaspiro[4.5]decan-3-ylmethyl methanesulfonate
CID 22601517
8-amino-3-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 67379021
(2S)-2-amino-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid
CID 106443124

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-ethyl-8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid (CID 118342997) is 3-ethyl-8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-ethyl-8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-ethyl-8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid is CCC1COC2(CCC(C)(C(=O)O)CC2)O1.
What is the InChIKey of 3-ethyl-8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is FIXUISASJPZTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-9-8-15-12(16-9)6-4-11(2,5-7-12)10(13)14/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 3-ethyl-8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
3-ethyl-8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 118342997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).