tert-butyl 4-[2-(1-ethoxyethenyl)pyrimidin-5-yl]oxybutanoate

C16H24N2O4 — CID 155398949

IUPACtert-butyl 4-[2-(1-ethoxyethenyl)pyrimidin-5-yl]oxybutanoate
SMILESC=C(OCC)c1ncc(OCCCC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C16H24N2O4/c1-6-20-12(2)15-17-10-13(11-18-15)21-9-7-8-14(19)22-16(3,4)5/h10-11H,2,6-9H2,1,3-5H3
InChIKeyKWWRTBABUNFYOL-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.98
Rot. Bonds8

About tert-butyl 4-[2-(1-ethoxyethenyl)pyrimidin-5-yl]oxybutanoate

tert-butyl 4-[2-(1-ethoxyethenyl)pyrimidin-5-yl]oxybutanoate (PubChem CID 155398949) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is tert-butyl 4-[2-(1-ethoxyethenyl)pyrimidin-5-yl]oxybutanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1-ethoxyethenyl)pyrimidin-5-yl]oxybutanoate
PubChem CID155398949
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Nametert-butyl 4-[2-(1-ethoxyethenyl)pyrimidin-5-yl]oxybutanoate
SMILESC=C(OCC)c1ncc(OCCCC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C16H24N2O4/c1-6-20-12(2)15-17-10-13(11-18-15)21-9-7-8-14(19)22-16(3,4)5/h10-11H,2,6-9H2,1,3-5H3
InChIKeyKWWRTBABUNFYOL-UHFFFAOYSA-N
XLogP2.98
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1-ethoxyethenyl)pyrimidin-5-yl]oxybutanoate?
The IUPAC name of tert-butyl 4-[2-(1-ethoxyethenyl)pyrimidin-5-yl]oxybutanoate (CID 155398949) is tert-butyl 4-[2-(1-ethoxyethenyl)pyrimidin-5-yl]oxybutanoate.
What is the SMILES notation for tert-butyl 4-[2-(1-ethoxyethenyl)pyrimidin-5-yl]oxybutanoate?
The canonical SMILES for tert-butyl 4-[2-(1-ethoxyethenyl)pyrimidin-5-yl]oxybutanoate is C=C(OCC)c1ncc(OCCCC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 4-[2-(1-ethoxyethenyl)pyrimidin-5-yl]oxybutanoate?
The InChIKey is KWWRTBABUNFYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-6-20-12(2)15-17-10-13(11-18-15)21-9-7-8-14(19)22-16(3,4)5/h10-11H,2,6-9H2,1,3-5H3.
What are the key properties of tert-butyl 4-[2-(1-ethoxyethenyl)pyrimidin-5-yl]oxybutanoate?
tert-butyl 4-[2-(1-ethoxyethenyl)pyrimidin-5-yl]oxybutanoate has a molecular weight of 308.38 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1-ethoxyethenyl)pyrimidin-5-yl]oxybutanoate is sourced from PubChem (CID 155398949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).