but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoate

C15H25NO4 — CID 91728392

IUPACbut-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESC=CCCOC(=O)C(C(C)C)N(C)C(=O)OCCC=C
InChIInChI=1S/C15H25NO4/c1-6-8-10-19-14(17)13(12(3)4)16(5)15(18)20-11-9-7-2/h6-7,12-13H,1-2,8-11H2,3-5H3
InChIKeyAYHDDZISXLTWAD-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.77
Rot. Bonds9

About but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoate

but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoate (PubChem CID 91728392) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namebut-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoate
PubChem CID91728392
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Namebut-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESC=CCCOC(=O)C(C(C)C)N(C)C(=O)OCCC=C
InChIInChI=1S/C15H25NO4/c1-6-8-10-19-14(17)13(12(3)4)16(5)15(18)20-11-9-7-2/h6-7,12-13H,1-2,8-11H2,3-5H3
InChIKeyAYHDDZISXLTWAD-UHFFFAOYSA-N
XLogP2.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoate?
The IUPAC name of but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoate (CID 91728392) is but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoate.
What is the SMILES notation for but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoate?
The canonical SMILES for but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoate is C=CCCOC(=O)C(C(C)C)N(C)C(=O)OCCC=C.
What is the InChIKey of but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoate?
The InChIKey is AYHDDZISXLTWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-6-8-10-19-14(17)13(12(3)4)16(5)15(18)20-11-9-7-2/h6-7,12-13H,1-2,8-11H2,3-5H3.
What are the key properties of but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoate?
but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoate has a molecular weight of 283.37 g/mol, XLogP of 2.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91728392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).