tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate

C15H26O4 — CID 135038740

IUPACtert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate
SMILESCCC(C(=O)OC(C)(C)C)C1CCC2(C1)OCCO2
InChIInChI=1S/C15H26O4/c1-5-12(13(16)19-14(2,3)4)11-6-7-15(10-11)17-8-9-18-15/h11-12H,5-10H2,1-4H3
InChIKeyFJWGQXOAQAWICW-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.90
Rot. Bonds3

About tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate

tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate (PubChem CID 135038740) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate.

Molecular Properties

Compound Nametert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate
PubChem CID135038740
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Nametert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate
SMILESCCC(C(=O)OC(C)(C)C)C1CCC2(C1)OCCO2
InChIInChI=1S/C15H26O4/c1-5-12(13(16)19-14(2,3)4)11-6-7-15(10-11)17-8-9-18-15/h11-12H,5-10H2,1-4H3
InChIKeyFJWGQXOAQAWICW-UHFFFAOYSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]acetate
CID 11506757
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
Methyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)acetate
CID 67511443
1,4-Dioxaspiro[4.4]nonane-6-propanoicacid
CID 10799962
(5R)-5-butyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10868459
(1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one
CID 14467427
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
ethyl 4-[(2R,3S)-2,3-dimethyl-5-oxooxolan-2-yl]butanoate
CID 134919074
Ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate
CID 135011047
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate
CID 135011234

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate?
The IUPAC name of tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate (CID 135038740) is tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate.
What is the SMILES notation for tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate?
The canonical SMILES for tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate is CCC(C(=O)OC(C)(C)C)C1CCC2(C1)OCCO2.
What is the InChIKey of tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate?
The InChIKey is FJWGQXOAQAWICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-5-12(13(16)19-14(2,3)4)11-6-7-15(10-11)17-8-9-18-15/h11-12H,5-10H2,1-4H3.
What are the key properties of tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate?
tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate has a molecular weight of 270.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate is sourced from PubChem (CID 135038740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).