methyl 2-[(E)-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)ethenyl]pyridine-4-carboxylate

C17H21NO5 — CID 129096077

IUPACmethyl 2-[(E)-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)ethenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(/C=C/C2(O)CCC3(CC2)OCCO3)c1
InChIInChI=1S/C17H21NO5/c1-21-15(19)13-3-9-18-14(12-13)2-4-16(20)5-7-17(8-6-16)22-10-11-23-17/h2-4,9,12,20H,5-8,10-11H2,1H3/b4-2+
InChIKeySHWYOJTXQIROBG-DUXPYHPUSA-N
MW319.36 g/mol
LogP1.93
Rot. Bonds3

About methyl 2-[(E)-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)ethenyl]pyridine-4-carboxylate

methyl 2-[(E)-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)ethenyl]pyridine-4-carboxylate (PubChem CID 129096077) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 2-[(E)-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)ethenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)ethenyl]pyridine-4-carboxylate
PubChem CID129096077
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl 2-[(E)-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)ethenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(/C=C/C2(O)CCC3(CC2)OCCO3)c1
InChIInChI=1S/C17H21NO5/c1-21-15(19)13-3-9-18-14(12-13)2-4-16(20)5-7-17(8-6-16)22-10-11-23-17/h2-4,9,12,20H,5-8,10-11H2,1H3/b4-2+
InChIKeySHWYOJTXQIROBG-DUXPYHPUSA-N
XLogP1.93
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(E)-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)ethenyl]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)ethenyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[(E)-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)ethenyl]pyridine-4-carboxylate (CID 129096077) is methyl 2-[(E)-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)ethenyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[(E)-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)ethenyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[(E)-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)ethenyl]pyridine-4-carboxylate is COC(=O)c1ccnc(/C=C/C2(O)CCC3(CC2)OCCO3)c1.
What is the InChIKey of methyl 2-[(E)-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)ethenyl]pyridine-4-carboxylate?
The InChIKey is SHWYOJTXQIROBG-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H21NO5/c1-21-15(19)13-3-9-18-14(12-13)2-4-16(20)5-7-17(8-6-16)22-10-11-23-17/h2-4,9,12,20H,5-8,10-11H2,1H3/b4-2+.
What are the key properties of methyl 2-[(E)-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)ethenyl]pyridine-4-carboxylate?
methyl 2-[(E)-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)ethenyl]pyridine-4-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)ethenyl]pyridine-4-carboxylate is sourced from PubChem (CID 129096077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).