methyl 2-[6-[2-ethyl-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]oxan-2-yl]acetate

C18H23NO4 — CID 166105501

IUPACmethyl 2-[6-[2-ethyl-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]oxan-2-yl]acetate
SMILESCCc1nc(C#CCO)ccc1C1CCCC(CC(=O)OC)O1
InChIInChI=1S/C18H23NO4/c1-3-16-15(10-9-13(19-16)6-5-11-20)17-8-4-7-14(23-17)12-18(21)22-2/h9-10,14,17,20H,3-4,7-8,11-12H2,1-2H3
InChIKeyAKPNKQTWIQXZCW-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.16
Rot. Bonds4

About methyl 2-[6-[2-ethyl-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]oxan-2-yl]acetate

methyl 2-[6-[2-ethyl-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]oxan-2-yl]acetate (PubChem CID 166105501) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl 2-[6-[2-ethyl-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[2-ethyl-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]oxan-2-yl]acetate
PubChem CID166105501
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Namemethyl 2-[6-[2-ethyl-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]oxan-2-yl]acetate
SMILESCCc1nc(C#CCO)ccc1C1CCCC(CC(=O)OC)O1
InChIInChI=1S/C18H23NO4/c1-3-16-15(10-9-13(19-16)6-5-11-20)17-8-4-7-14(23-17)12-18(21)22-2/h9-10,14,17,20H,3-4,7-8,11-12H2,1-2H3
InChIKeyAKPNKQTWIQXZCW-UHFFFAOYSA-N
XLogP2.16
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[2-ethyl-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]oxan-2-yl]acetate?
The IUPAC name of methyl 2-[6-[2-ethyl-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]oxan-2-yl]acetate (CID 166105501) is methyl 2-[6-[2-ethyl-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-[2-ethyl-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[6-[2-ethyl-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]oxan-2-yl]acetate is CCc1nc(C#CCO)ccc1C1CCCC(CC(=O)OC)O1.
What is the InChIKey of methyl 2-[6-[2-ethyl-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]oxan-2-yl]acetate?
The InChIKey is AKPNKQTWIQXZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-3-16-15(10-9-13(19-16)6-5-11-20)17-8-4-7-14(23-17)12-18(21)22-2/h9-10,14,17,20H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of methyl 2-[6-[2-ethyl-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]oxan-2-yl]acetate?
methyl 2-[6-[2-ethyl-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]oxan-2-yl]acetate has a molecular weight of 317.39 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[2-ethyl-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]oxan-2-yl]acetate is sourced from PubChem (CID 166105501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).