[(4E)-4-(16-aminohexadecylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate

C27H49NO5 — CID 46231270

IUPAC[(4E)-4-(16-aminohexadecylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1(CO)C/C(=C\CCCCCCCCCCCCCCCN)C(=O)O1
InChIInChI=1S/C27H49NO5/c1-26(2,3)25(31)32-22-27(21-29)20-23(24(30)33-27)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-28/h18,29H,4-17,19-22,28H2,1-3H3/b23-18+
InChIKeyQQZHIJVXRNHFGH-PTGBLXJZSA-N
MW467.69 g/mol
LogP5.60
Rot. Bonds18

About [(4E)-4-(16-aminohexadecylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate

[(4E)-4-(16-aminohexadecylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 46231270) has the molecular formula C27H49NO5 and a molecular weight of 467.69 g/mol. Its IUPAC name is [(4E)-4-(16-aminohexadecylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4E)-4-(16-aminohexadecylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID46231270
Molecular FormulaC27H49NO5
Molecular Weight467.69 g/mol
Exact Mass467.36
IUPAC Name[(4E)-4-(16-aminohexadecylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1(CO)C/C(=C\CCCCCCCCCCCCCCCN)C(=O)O1
InChIInChI=1S/C27H49NO5/c1-26(2,3)25(31)32-22-27(21-29)20-23(24(30)33-27)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-28/h18,29H,4-17,19-22,28H2,1-3H3/b23-18+
InChIKeyQQZHIJVXRNHFGH-PTGBLXJZSA-N
XLogP5.60
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.69
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4E)-4-(16-aminohexadecylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4E)-4-(16-aminohexadecylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 46231270) is [(4E)-4-(16-aminohexadecylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4E)-4-(16-aminohexadecylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4E)-4-(16-aminohexadecylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1(CO)C/C(=C\CCCCCCCCCCCCCCCN)C(=O)O1.
What is the InChIKey of [(4E)-4-(16-aminohexadecylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is QQZHIJVXRNHFGH-PTGBLXJZSA-N. The full InChI is InChI=1S/C27H49NO5/c1-26(2,3)25(31)32-22-27(21-29)20-23(24(30)33-27)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-28/h18,29H,4-17,19-22,28H2,1-3H3/b23-18+.
What are the key properties of [(4E)-4-(16-aminohexadecylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate?
[(4E)-4-(16-aminohexadecylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 467.69 g/mol, XLogP of 5.60, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-(16-aminohexadecylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 46231270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).