ethyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate

C20H36N2O2 — CID 123445569

IUPACethyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate
SMILES[H]/N=C(\C(=O)OCC)C1C/C(=N/CC(CC)CCCC)CC(C)(C)C1
InChIInChI=1S/C20H36N2O2/c1-6-9-10-15(7-2)14-22-17-11-16(12-20(4,5)13-17)18(21)19(23)24-8-3/h15-16,21H,6-14H2,1-5H3/b21-18-,22-17-
InChIKeyMZRSPTBZBNPISA-XGBWRMQCSA-N
MW336.52 g/mol
LogP5.05
Rot. Bonds9

About ethyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate

ethyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate (PubChem CID 123445569) has the molecular formula C20H36N2O2 and a molecular weight of 336.52 g/mol. Its IUPAC name is ethyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate.

Molecular Properties

Compound Nameethyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate
PubChem CID123445569
Molecular FormulaC20H36N2O2
Molecular Weight336.52 g/mol
Exact Mass336.28
IUPAC Nameethyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate
SMILES[H]/N=C(\C(=O)OCC)C1C/C(=N/CC(CC)CCCC)CC(C)(C)C1
InChIInChI=1S/C20H36N2O2/c1-6-9-10-15(7-2)14-22-17-11-16(12-20(4,5)13-17)18(21)19(23)24-8-3/h15-16,21H,6-14H2,1-5H3/b21-18-,22-17-
InChIKeyMZRSPTBZBNPISA-XGBWRMQCSA-N
XLogP5.05
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5-methylcyclohexyl]acetate
CID 123351533
Methyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate
CID 123743917
[3-[3-(Aminomethyl)-3,5,5-trimethylcyclohexyl]imino-2,2-dimethylpropyl] dodecanoate
CID 138628184
ethyl 2-(3,4-dihydro-2H-pyrrol-5-yl)-2-octyldecanoate
CID 21781894
ethyl 2-decyl-2-(3,4-dihydro-2H-pyrrol-5-yl)dodecanoate
CID 21781895
ethyl 2-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldodecanoate
CID 21781897
Ethyl 2-propyl-2-(2,3,4,5-tetrahydropyridin-6-yl)pentanoate
CID 21781899
Ethyl 2-octyl-2-(2,3,4,5-tetrahydropyridin-6-yl)decanoate
CID 21781900
Ethyl 2-decyl-2-(2,3,4,5-tetrahydropyridin-6-yl)dodecanoate
CID 21781901

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate?
The IUPAC name of ethyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate (CID 123445569) is ethyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate.
What is the SMILES notation for ethyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate?
The canonical SMILES for ethyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate is [H]/N=C(\C(=O)OCC)C1C/C(=N/CC(CC)CCCC)CC(C)(C)C1.
What is the InChIKey of ethyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate?
The InChIKey is MZRSPTBZBNPISA-XGBWRMQCSA-N. The full InChI is InChI=1S/C20H36N2O2/c1-6-9-10-15(7-2)14-22-17-11-16(12-20(4,5)13-17)18(21)19(23)24-8-3/h15-16,21H,6-14H2,1-5H3/b21-18-,22-17-.
What are the key properties of ethyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate?
ethyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate has a molecular weight of 336.52 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate is sourced from PubChem (CID 123445569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).