ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate

C13H22O4 — CID 135011047

IUPACethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1CCC2(C1)OCCO2
InChIInChI=1S/C13H22O4/c1-4-15-11(14)12(2,3)10-5-6-13(9-10)16-7-8-17-13/h10H,4-9H2,1-3H3
InChIKeyYQQOCSAYCDGALZ-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.12
Rot. Bonds3

About ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate

ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate (PubChem CID 135011047) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate
PubChem CID135011047
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1CCC2(C1)OCCO2
InChIInChI=1S/C13H22O4/c1-4-15-11(14)12(2,3)10-5-6-13(9-10)16-7-8-17-13/h10H,4-9H2,1-3H3
InChIKeyYQQOCSAYCDGALZ-UHFFFAOYSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,4-Dioxaspiro[4.4]non-6-yl)propionic acid methyl ester
CID 10798675
methyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 6711337
Ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 19004805
(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxaspiro[2.4]heptan-4-one
CID 11769794
Tert-butyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanoate
CID 85424235
ethyl 2-[(3'aS,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]acetate
CID 101453915
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate
CID 135011234
Ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methoxypropanoate
CID 135038660
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate
CID 135038740
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)propanoate
CID 135038779
Cyclopentane, 1-(S)-(2-methyl-1,3-dioxolan-2-yl)-2-(R)-(methoxycarbonylmethyl)-4-(R)-(2-methoxyethoxymethoxy)-
CID 560016
1,4-Dioxaspiro[4.4]nonane-7,8-dicarboxylic acid, diethyl ester
CID 588504

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate (CID 135011047) is ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate is CCOC(=O)C(C)(C)C1CCC2(C1)OCCO2.
What is the InChIKey of ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate?
The InChIKey is YQQOCSAYCDGALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-15-11(14)12(2,3)10-5-6-13(9-10)16-7-8-17-13/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate?
ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate has a molecular weight of 242.31 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate is sourced from PubChem (CID 135011047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).