[(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate

C20H27NO5 — CID 25053542

IUPAC[(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2ccccn2)C(=O)O1
InChIInChI=1S/C20H27NO5/c1-3-7-15(8-4-2)18(23)25-14-20(13-22)12-16(19(24)26-20)11-17-9-5-6-10-21-17/h5-6,9-11,15,22H,3-4,7-8,12-14H2,1-2H3/b16-11-
InChIKeyAQBGEPKQGPTWMX-WJDWOHSUSA-N
MW361.44 g/mol
LogP2.90
Rot. Bonds9

About [(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate

[(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate (PubChem CID 25053542) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate.

Molecular Properties

Compound Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate
PubChem CID25053542
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2ccccn2)C(=O)O1
InChIInChI=1S/C20H27NO5/c1-3-7-15(8-4-2)18(23)25-14-20(13-22)12-16(19(24)26-20)11-17-9-5-6-10-21-17/h5-6,9-11,15,22H,3-4,7-8,12-14H2,1-2H3/b16-11-
InChIKeyAQBGEPKQGPTWMX-WJDWOHSUSA-N
XLogP2.90
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate?
The IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate (CID 25053542) is [(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate.
What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate?
The canonical SMILES for [(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate is CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2ccccn2)C(=O)O1.
What is the InChIKey of [(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate?
The InChIKey is AQBGEPKQGPTWMX-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H27NO5/c1-3-7-15(8-4-2)18(23)25-14-20(13-22)12-16(19(24)26-20)11-17-9-5-6-10-21-17/h5-6,9-11,15,22H,3-4,7-8,12-14H2,1-2H3/b16-11-.
What are the key properties of [(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate?
[(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate has a molecular weight of 361.44 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate is sourced from PubChem (CID 25053542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).