methyl N-(4-methyl-3-oxopentan-2-yl)ethanimidate

C9H17NO2 — CID 90782344

IUPACmethyl N-(4-methyl-3-oxopentan-2-yl)ethanimidate
SMILESCO/C(C)=N/C(C)C(=O)C(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)9(11)7(3)10-8(4)12-5/h6-7H,1-5H3/b10-8+
InChIKeyIWPFQKLZDFAHSN-CSKARUKUSA-N
MW171.24 g/mol
LogP1.66
Rot. Bonds3

About methyl N-(4-methyl-3-oxopentan-2-yl)ethanimidate

methyl N-(4-methyl-3-oxopentan-2-yl)ethanimidate (PubChem CID 90782344) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl N-(4-methyl-3-oxopentan-2-yl)ethanimidate.

Molecular Properties

Compound Namemethyl N-(4-methyl-3-oxopentan-2-yl)ethanimidate
PubChem CID90782344
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl N-(4-methyl-3-oxopentan-2-yl)ethanimidate
SMILESCO/C(C)=N/C(C)C(=O)C(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)9(11)7(3)10-8(4)12-5/h6-7H,1-5H3/b10-8+
InChIKeyIWPFQKLZDFAHSN-CSKARUKUSA-N
XLogP1.66
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 methyl N-(4-methyl-3-oxopentan-2-yl)ethanimidate?
The IUPAC name of methyl N-(4-methyl-3-oxopentan-2-yl)ethanimidate (CID 90782344) is methyl N-(4-methyl-3-oxopentan-2-yl)ethanimidate.
What is the SMILES notation for methyl N-(4-methyl-3-oxopentan-2-yl)ethanimidate?
The canonical SMILES for methyl N-(4-methyl-3-oxopentan-2-yl)ethanimidate is CO/C(C)=N/C(C)C(=O)C(C)C.
What is the InChIKey of methyl N-(4-methyl-3-oxopentan-2-yl)ethanimidate?
The InChIKey is IWPFQKLZDFAHSN-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6(2)9(11)7(3)10-8(4)12-5/h6-7H,1-5H3/b10-8+.
What are the key properties of methyl N-(4-methyl-3-oxopentan-2-yl)ethanimidate?
methyl N-(4-methyl-3-oxopentan-2-yl)ethanimidate has a molecular weight of 171.24 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-methyl-3-oxopentan-2-yl)ethanimidate is sourced from PubChem (CID 90782344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).