ethyl 5-methyl-3-(methyliminomethyl)hexanoate

C11H21NO2 — CID 123267067

IUPACethyl 5-methyl-3-(methyliminomethyl)hexanoate
SMILESCCOC(=O)CC(/C=N/C)CC(C)C
InChIInChI=1S/C11H21NO2/c1-5-14-11(13)7-10(8-12-4)6-9(2)3/h8-10H,5-7H2,1-4H3/b12-8+
InChIKeyAWCPHXADGFRDHH-XYOKQWHBSA-N
MW199.29 g/mol
LogP2.30
Rot. Bonds6

About ethyl 5-methyl-3-(methyliminomethyl)hexanoate

ethyl 5-methyl-3-(methyliminomethyl)hexanoate (PubChem CID 123267067) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is ethyl 5-methyl-3-(methyliminomethyl)hexanoate.

Molecular Properties

Compound Nameethyl 5-methyl-3-(methyliminomethyl)hexanoate
PubChem CID123267067
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nameethyl 5-methyl-3-(methyliminomethyl)hexanoate
SMILESCCOC(=O)CC(/C=N/C)CC(C)C
InChIInChI=1S/C11H21NO2/c1-5-14-11(13)7-10(8-12-4)6-9(2)3/h8-10H,5-7H2,1-4H3/b12-8+
InChIKeyAWCPHXADGFRDHH-XYOKQWHBSA-N
XLogP2.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.30
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 4-ethyl-2,3,4,5-tetrahydropyridine-2-carboxylate
CID 57254010
Ethyl 2,3,4,5,6,7-hexahydroazocine-4-carboxylate
CID 57283351
ethyl 2-[(Z)-hydroxyiminomethyl]-5-methylhexanoate
CID 88176560
methyl 2-[(Z)-hydroxyiminomethyl]-5-methylhexanoate
CID 88176699
ethyl 2-[(Z)-hydroxyiminomethyl]hexanoate
CID 88177102
propan-2-yl 2-[(Z)-hydroxyiminomethyl]-5-methylhexanoate
CID 88177116
Ethyl 2-[5-(2-ethoxycarbonylhexylideneamino)pentyliminomethyl]hexanoate
CID 88610216
Ethyl 2-ethyliminocyclopentane-1-carboxylate
CID 90768335
Ethyl 2-propan-2-yliminocyclopentane-1-carboxylate
CID 90901173
Ethyl 2-methanimidoyl-3-(2-methylpropylimino)-3-(oxan-4-yl)propanoate
CID 90933870
Ethyl 2-(3-methylbutylimino)cyclopentane-1-carboxylate
CID 90959351
Pentan-3-yl 2-ethyl-6-iminohexanoate
CID 91218963

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-(methyliminomethyl)hexanoate?
The IUPAC name of ethyl 5-methyl-3-(methyliminomethyl)hexanoate (CID 123267067) is ethyl 5-methyl-3-(methyliminomethyl)hexanoate.
What is the SMILES notation for ethyl 5-methyl-3-(methyliminomethyl)hexanoate?
The canonical SMILES for ethyl 5-methyl-3-(methyliminomethyl)hexanoate is CCOC(=O)CC(/C=N/C)CC(C)C.
What is the InChIKey of ethyl 5-methyl-3-(methyliminomethyl)hexanoate?
The InChIKey is AWCPHXADGFRDHH-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H21NO2/c1-5-14-11(13)7-10(8-12-4)6-9(2)3/h8-10H,5-7H2,1-4H3/b12-8+.
What are the key properties of ethyl 5-methyl-3-(methyliminomethyl)hexanoate?
ethyl 5-methyl-3-(methyliminomethyl)hexanoate has a molecular weight of 199.29 g/mol, XLogP of 2.30, 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-(methyliminomethyl)hexanoate is sourced from PubChem (CID 123267067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).