methyl 2-[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetate

C13H19NO4 — CID 178102236

IUPACmethyl 2-[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetate
SMILESCOC(=O)CC1(CC#N)CCC2(CC1)OCCO2
InChIInChI=1S/C13H19NO4/c1-16-11(15)10-12(6-7-14)2-4-13(5-3-12)17-8-9-18-13/h2-6,8-10H2,1H3
InChIKeyXRZZARPTNNDMGZ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.77
Rot. Bonds3

About methyl 2-[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetate

methyl 2-[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetate (PubChem CID 178102236) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 2-[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetate
PubChem CID178102236
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 2-[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetate
SMILESCOC(=O)CC1(CC#N)CCC2(CC1)OCCO2
InChIInChI=1S/C13H19NO4/c1-16-11(15)10-12(6-7-14)2-4-13(5-3-12)17-8-9-18-13/h2-6,8-10H2,1H3
InChIKeyXRZZARPTNNDMGZ-UHFFFAOYSA-N
XLogP1.77
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetate?
The IUPAC name of methyl 2-[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetate (CID 178102236) is methyl 2-[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetate.
What is the SMILES notation for methyl 2-[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetate?
The canonical SMILES for methyl 2-[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetate is COC(=O)CC1(CC#N)CCC2(CC1)OCCO2.
What is the InChIKey of methyl 2-[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetate?
The InChIKey is XRZZARPTNNDMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-16-11(15)10-12(6-7-14)2-4-13(5-3-12)17-8-9-18-13/h2-6,8-10H2,1H3.
What are the key properties of methyl 2-[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetate?
methyl 2-[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetate has a molecular weight of 253.30 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetate is sourced from PubChem (CID 178102236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).