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

C14H24O4 — CID 135038779

IUPACtert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)C1CCC2(C1)OCCO2
InChIInChI=1S/C14H24O4/c1-10(12(15)18-13(2,3)4)11-5-6-14(9-11)16-7-8-17-14/h10-11H,5-9H2,1-4H3
InChIKeyKANLEQBWKVQHTM-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.51
Rot. Bonds2

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

tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)propanoate (PubChem CID 135038779) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)propanoate
PubChem CID135038779
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nametert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)C1CCC2(C1)OCCO2
InChIInChI=1S/C14H24O4/c1-10(12(15)18-13(2,3)4)11-5-6-14(9-11)16-7-8-17-14/h10-11H,5-9H2,1-4H3
InChIKeyKANLEQBWKVQHTM-UHFFFAOYSA-N
XLogP2.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.51
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
Tert-butyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanoate
CID 85424235
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
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
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
(1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 10040592
Methyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate
CID 10538113
methyl 2-[(8R,9R)-9-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10681625

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)propanoate?
The IUPAC name of tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)propanoate (CID 135038779) is tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)propanoate?
The canonical SMILES for tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)propanoate is CC(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)propanoate?
The InChIKey is KANLEQBWKVQHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-10(12(15)18-13(2,3)4)11-5-6-14(9-11)16-7-8-17-14/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)propanoate?
tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)propanoate has a molecular weight of 256.34 g/mol, XLogP of 2.51, 2 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)propanoate is sourced from PubChem (CID 135038779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).