tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate

C16H28O4 — CID 135011234

IUPACtert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(C)(C)C)C1CCC2(C1)OCCO2
InChIInChI=1S/C16H28O4/c1-11(2)13(14(17)20-15(3,4)5)12-6-7-16(10-12)18-8-9-19-16/h11-13H,6-10H2,1-5H3
InChIKeySPFGMKCPPAVYOB-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.14
Rot. Bonds3

About tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate

tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate (PubChem CID 135011234) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate
PubChem CID135011234
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nametert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(C)(C)C)C1CCC2(C1)OCCO2
InChIInChI=1S/C16H28O4/c1-11(2)13(14(17)20-15(3,4)5)12-6-7-16(10-12)18-8-9-19-16/h11-13H,6-10H2,1-5H3
InChIKeySPFGMKCPPAVYOB-UHFFFAOYSA-N
XLogP3.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.14
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
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 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate
CID 135011047
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 tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate?
The IUPAC name of tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate (CID 135011234) is tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate is CC(C)C(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)-3-methylbutanoate?
The InChIKey is SPFGMKCPPAVYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-11(2)13(14(17)20-15(3,4)5)12-6-7-16(10-12)18-8-9-19-16/h11-13H,6-10H2,1-5H3.
What are the key properties of tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate?
tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate has a molecular weight of 284.40 g/mol, XLogP of 3.14, 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)-3-methylbutanoate is sourced from PubChem (CID 135011234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).