ethyl 5-methyl-3-propan-2-yliminohexanoate

C12H23NO2 — CID 123410205

IUPACethyl 5-methyl-3-propan-2-yliminohexanoate
SMILESCCOC(=O)C/C(CC(C)C)=N/C(C)C
InChIInChI=1S/C12H23NO2/c1-6-15-12(14)8-11(7-9(2)3)13-10(4)5/h9-10H,6-8H2,1-5H3/b13-11+
InChIKeyBEXHUUSBVNJHTE-ACCUITESSA-N
MW213.32 g/mol
LogP2.84
Rot. Bonds6

About ethyl 5-methyl-3-propan-2-yliminohexanoate

ethyl 5-methyl-3-propan-2-yliminohexanoate (PubChem CID 123410205) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is ethyl 5-methyl-3-propan-2-yliminohexanoate.

Molecular Properties

Compound Nameethyl 5-methyl-3-propan-2-yliminohexanoate
PubChem CID123410205
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nameethyl 5-methyl-3-propan-2-yliminohexanoate
SMILESCCOC(=O)C/C(CC(C)C)=N/C(C)C
InChIInChI=1S/C12H23NO2/c1-6-15-12(14)8-11(7-9(2)3)13-10(4)5/h9-10H,6-8H2,1-5H3/b13-11+
InChIKeyBEXHUUSBVNJHTE-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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-methyliminocyclopentane-1-carboxylate
CID 12399146
Ethyl 3-methyliminohexanoate
CID 54278304
Ethyl 4-[5-[(6-ethoxy-5-methyl-6-oxohexan-3-ylidene)amino]pentylimino]-2-methylhexanoate
CID 54554622
Ethyl 2-methyl-3-methyliminopentanoate
CID 56980856
Ethyl 2-ethyliminocyclopentane-1-carboxylate
CID 90768335
Ethyl 2-propan-2-yliminocyclopentane-1-carboxylate
CID 90901173
Ethyl 4-amino-5-methyl-2-methyliminohexanoate
CID 90906921
Ethyl 2-methanimidoyl-3-(2-methylpropylimino)-3-(oxan-4-yl)propanoate
CID 90933870
Ethyl 2-(3-methylbutylimino)cyclopentane-1-carboxylate
CID 90959351
Ethyl 3-imino-5-methylhexanoate
CID 91117003
Ethyl 4-ethylimino-2-methylpentanoate
CID 91303916
Ethyl 2-(3,3-dimethylbutylimino)cyclopentane-1-carboxylate
CID 91391939

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-propan-2-yliminohexanoate?
The IUPAC name of ethyl 5-methyl-3-propan-2-yliminohexanoate (CID 123410205) is ethyl 5-methyl-3-propan-2-yliminohexanoate.
What is the SMILES notation for ethyl 5-methyl-3-propan-2-yliminohexanoate?
The canonical SMILES for ethyl 5-methyl-3-propan-2-yliminohexanoate is CCOC(=O)C/C(CC(C)C)=N/C(C)C.
What is the InChIKey of ethyl 5-methyl-3-propan-2-yliminohexanoate?
The InChIKey is BEXHUUSBVNJHTE-ACCUITESSA-N. The full InChI is InChI=1S/C12H23NO2/c1-6-15-12(14)8-11(7-9(2)3)13-10(4)5/h9-10H,6-8H2,1-5H3/b13-11+.
What are the key properties of ethyl 5-methyl-3-propan-2-yliminohexanoate?
ethyl 5-methyl-3-propan-2-yliminohexanoate 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 ethyl 5-methyl-3-propan-2-yliminohexanoate is sourced from PubChem (CID 123410205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).