ethyl 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoate

C15H26O5 — CID 66038836

IUPACethyl 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C1(O)CCC2(CC1)OCCO2
InChIInChI=1S/C15H26O5/c1-4-18-13(16)12(11(2)3)14(17)5-7-15(8-6-14)19-9-10-20-15/h11-12,17H,4-10H2,1-3H3
InChIKeyJXMSZSWTNUZZGF-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.87
Rot. Bonds4

About ethyl 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoate

ethyl 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoate (PubChem CID 66038836) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is ethyl 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoate
PubChem CID66038836
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Nameethyl 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C1(O)CCC2(CC1)OCCO2
InChIInChI=1S/C15H26O5/c1-4-18-13(16)12(11(2)3)14(17)5-7-15(8-6-14)19-9-10-20-15/h11-12,17H,4-10H2,1-3H3
InChIKeyJXMSZSWTNUZZGF-UHFFFAOYSA-N
XLogP1.87
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoic acid
CID 66039558
ethyl 2-(1-hydroxy-3,3-dimethylcyclopentyl)-3-methylbutanoate
CID 80699832
ethyl 8-ethoxy-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 129073640
ethyl 8-(methoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 121279376
ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate
CID 139462864
ethyl 8-methyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
CID 171935283
ethyl 2-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylbutanoate
CID 79934291
ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 139451395
ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 159011584
ethyl 2-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]propanoate
CID 155087803
ethyl 2-[(3'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]propanoate
CID 155016731
ethyl 8-(3-iodopropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 90037562

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoate (CID 66038836) is ethyl 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoate is CCOC(=O)C(C(C)C)C1(O)CCC2(CC1)OCCO2.
What is the InChIKey of ethyl 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoate?
The InChIKey is JXMSZSWTNUZZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-4-18-13(16)12(11(2)3)14(17)5-7-15(8-6-14)19-9-10-20-15/h11-12,17H,4-10H2,1-3H3.
What are the key properties of ethyl 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoate?
ethyl 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoate has a molecular weight of 286.37 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoate is sourced from PubChem (CID 66038836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).