ethyl 3-methyliminohexanoate

C9H17NO2 — CID 54278304

IUPACethyl 3-methyliminohexanoate
SMILESCCC/C(CC(=O)OCC)=N\C
InChIInChI=1S/C9H17NO2/c1-4-6-8(10-3)7-9(11)12-5-2/h4-7H2,1-3H3/b10-8+
InChIKeyROZIFTPROBIAOB-CSKARUKUSA-N
MW171.24 g/mol
LogP1.81
Rot. Bonds5

About ethyl 3-methyliminohexanoate

ethyl 3-methyliminohexanoate (PubChem CID 54278304) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl 3-methyliminohexanoate.

Molecular Properties

Compound Nameethyl 3-methyliminohexanoate
PubChem CID54278304
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl 3-methyliminohexanoate
SMILESCCC/C(CC(=O)OCC)=N\C
InChIInChI=1S/C9H17NO2/c1-4-6-8(10-3)7-9(11)12-5-2/h4-7H2,1-3H3/b10-8+
InChIKeyROZIFTPROBIAOB-CSKARUKUSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5-(4,5-dihydro-1,3-oxazol-2-yl)pentanoate
CID 18942530
Pentyl 3-butyliminobutanoate
CID 19796778
Butyl 3-hexyliminobutanoate
CID 19796786
Pentyl 3-pentyliminobutanoate
CID 19796794
Ethyl 3-hexyliminobutanoate
CID 19796802
Pentyl 3-hexyliminobutanoate
CID 19796805
Propyl 3-hexyliminobutanoate
CID 19796807
Ethyl 3-iminohexanoate
CID 21426807
ethyl (5E)-5-(dimethylhydrazinylidene)hexanoate
CID 22170533
Ethyl 2-(methylimino)-4-oxohexanoate
CID 23397407
Ethyl 3,4,5,6-tetrahydropyridine-2-carboxylate
CID 45082140
Decyl 3-methyliminobutanoate
CID 53707010

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyliminohexanoate?
The IUPAC name of ethyl 3-methyliminohexanoate (CID 54278304) is ethyl 3-methyliminohexanoate.
What is the SMILES notation for ethyl 3-methyliminohexanoate?
The canonical SMILES for ethyl 3-methyliminohexanoate is CCC/C(CC(=O)OCC)=N\C.
What is the InChIKey of ethyl 3-methyliminohexanoate?
The InChIKey is ROZIFTPROBIAOB-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-6-8(10-3)7-9(11)12-5-2/h4-7H2,1-3H3/b10-8+.
What are the key properties of ethyl 3-methyliminohexanoate?
ethyl 3-methyliminohexanoate has a molecular weight of 171.24 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyliminohexanoate is sourced from PubChem (CID 54278304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).