butyl N-ethoxycarbonylethanimidate

C9H17NO3 — CID 88755185

IUPACbutyl N-ethoxycarbonylethanimidate
SMILESCCCCOC(C)=NC(=O)OCC
InChIInChI=1S/C9H17NO3/c1-4-6-7-13-8(3)10-9(11)12-5-2/h4-7H2,1-3H3
InChIKeyAGHSNNNKWZUUDP-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.38
Rot. Bonds4

About butyl N-ethoxycarbonylethanimidate

butyl N-ethoxycarbonylethanimidate (PubChem CID 88755185) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is butyl N-ethoxycarbonylethanimidate.

Molecular Properties

Compound Namebutyl N-ethoxycarbonylethanimidate
PubChem CID88755185
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namebutyl N-ethoxycarbonylethanimidate
SMILESCCCCOC(C)=NC(=O)OCC
InChIInChI=1S/C9H17NO3/c1-4-6-7-13-8(3)10-9(11)12-5-2/h4-7H2,1-3H3
InChIKeyAGHSNNNKWZUUDP-UHFFFAOYSA-N
XLogP2.38
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-ethoxycarbonylethanimidate?
The IUPAC name of butyl N-ethoxycarbonylethanimidate (CID 88755185) is butyl N-ethoxycarbonylethanimidate.
What is the SMILES notation for butyl N-ethoxycarbonylethanimidate?
The canonical SMILES for butyl N-ethoxycarbonylethanimidate is CCCCOC(C)=NC(=O)OCC.
What is the InChIKey of butyl N-ethoxycarbonylethanimidate?
The InChIKey is AGHSNNNKWZUUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-6-7-13-8(3)10-9(11)12-5-2/h4-7H2,1-3H3.
What are the key properties of butyl N-ethoxycarbonylethanimidate?
butyl N-ethoxycarbonylethanimidate has a molecular weight of 187.24 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-ethoxycarbonylethanimidate is sourced from PubChem (CID 88755185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).