propan-2-yl 2-butylimino-3-methylbutanoate

C12H23NO2 — CID 161181449

IUPACpropan-2-yl 2-butylimino-3-methylbutanoate
SMILESCCCC/N=C(/C(=O)OC(C)C)C(C)C
InChIInChI=1S/C12H23NO2/c1-6-7-8-13-11(9(2)3)12(14)15-10(4)5/h9-10H,6-8H2,1-5H3/b13-11+
InChIKeyKLMWZXWJDSHJBS-ACCUITESSA-N
MW213.32 g/mol
LogP2.84
Rot. Bonds6

About propan-2-yl 2-butylimino-3-methylbutanoate

propan-2-yl 2-butylimino-3-methylbutanoate (PubChem CID 161181449) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is propan-2-yl 2-butylimino-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-butylimino-3-methylbutanoate
PubChem CID161181449
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namepropan-2-yl 2-butylimino-3-methylbutanoate
SMILESCCCC/N=C(/C(=O)OC(C)C)C(C)C
InChIInChI=1S/C12H23NO2/c1-6-7-8-13-11(9(2)3)12(14)15-10(4)5/h9-10H,6-8H2,1-5H3/b13-11+
InChIKeyKLMWZXWJDSHJBS-ACCUITESSA-N
XLogP2.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.84
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'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-butylimino-3-methylbutanoate?
The IUPAC name of propan-2-yl 2-butylimino-3-methylbutanoate (CID 161181449) is propan-2-yl 2-butylimino-3-methylbutanoate.
What is the SMILES notation for propan-2-yl 2-butylimino-3-methylbutanoate?
The canonical SMILES for propan-2-yl 2-butylimino-3-methylbutanoate is CCCC/N=C(/C(=O)OC(C)C)C(C)C.
What is the InChIKey of propan-2-yl 2-butylimino-3-methylbutanoate?
The InChIKey is KLMWZXWJDSHJBS-ACCUITESSA-N. The full InChI is InChI=1S/C12H23NO2/c1-6-7-8-13-11(9(2)3)12(14)15-10(4)5/h9-10H,6-8H2,1-5H3/b13-11+.
What are the key properties of propan-2-yl 2-butylimino-3-methylbutanoate?
propan-2-yl 2-butylimino-3-methylbutanoate has a molecular weight of 213.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-butylimino-3-methylbutanoate is sourced from PubChem (CID 161181449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).