octyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate

C17H31NO4 — CID 91722419

IUPACoctyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate
SMILESC=CCCOC(=O)N(C)C(C)C(=O)OCCCCCCCC
InChIInChI=1S/C17H31NO4/c1-5-7-9-10-11-12-14-21-16(19)15(3)18(4)17(20)22-13-8-6-2/h6,15H,2,5,7-14H2,1,3-4H3
InChIKeyAELBTEKYZMXDCW-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.92
Rot. Bonds12

About octyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate

octyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate (PubChem CID 91722419) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is octyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate.

Molecular Properties

Compound Nameoctyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate
PubChem CID91722419
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Nameoctyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate
SMILESC=CCCOC(=O)N(C)C(C)C(=O)OCCCCCCCC
InChIInChI=1S/C17H31NO4/c1-5-7-9-10-11-12-14-21-16(19)15(3)18(4)17(20)22-13-8-6-2/h6,15H,2,5,7-14H2,1,3-4H3
InChIKeyAELBTEKYZMXDCW-UHFFFAOYSA-N
XLogP3.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.92
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 octyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate?
The IUPAC name of octyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate (CID 91722419) is octyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate.
What is the SMILES notation for octyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate?
The canonical SMILES for octyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate is C=CCCOC(=O)N(C)C(C)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate?
The InChIKey is AELBTEKYZMXDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4/c1-5-7-9-10-11-12-14-21-16(19)15(3)18(4)17(20)22-13-8-6-2/h6,15H,2,5,7-14H2,1,3-4H3.
What are the key properties of octyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate?
octyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate has a molecular weight of 313.44 g/mol, XLogP of 3.92, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[but-3-enoxycarbonyl(methyl)amino]propanoate is sourced from PubChem (CID 91722419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).