tert-butyl 4-methyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate

C16H29NO4 — CID 134590347

IUPACtert-butyl 4-methyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate
SMILESC=CC(=O)NCCCOC(C)(C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-7-13(18)17-11-8-12-20-16(5,6)10-9-14(19)21-15(2,3)4/h7H,1,8-12H2,2-6H3,(H,17,18)
InChIKeyABNVDGWYQXVKFR-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.60
Rot. Bonds9

About tert-butyl 4-methyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate

tert-butyl 4-methyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate (PubChem CID 134590347) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate
PubChem CID134590347
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nametert-butyl 4-methyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate
SMILESC=CC(=O)NCCCOC(C)(C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-7-13(18)17-11-8-12-20-16(5,6)10-9-14(19)21-15(2,3)4/h7H,1,8-12H2,2-6H3,(H,17,18)
InChIKeyABNVDGWYQXVKFR-UHFFFAOYSA-N
XLogP2.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 tert-butyl 4-methyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate?
The IUPAC name of tert-butyl 4-methyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate (CID 134590347) is tert-butyl 4-methyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate.
What is the SMILES notation for tert-butyl 4-methyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate?
The canonical SMILES for tert-butyl 4-methyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate is C=CC(=O)NCCCOC(C)(C)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-methyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate?
The InChIKey is ABNVDGWYQXVKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-7-13(18)17-11-8-12-20-16(5,6)10-9-14(19)21-15(2,3)4/h7H,1,8-12H2,2-6H3,(H,17,18).
What are the key properties of tert-butyl 4-methyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate?
tert-butyl 4-methyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate has a molecular weight of 299.41 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate is sourced from PubChem (CID 134590347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).