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

C19H34N2O2 — CID 123743917

IUPACmethyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate
SMILES[H]/N=C(\C(=O)OC)C1C/C(=N/CC(CC)CCCC)CC(C)(C)C1
InChIInChI=1S/C19H34N2O2/c1-6-8-9-14(7-2)13-21-16-10-15(11-19(3,4)12-16)17(20)18(22)23-5/h14-15,20H,6-13H2,1-5H3/b20-17-,21-16-
InChIKeySAGRIALLOHNKOZ-CEUKJHGTSA-N
MW322.49 g/mol
LogP4.66
Rot. Bonds8

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

methyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate (PubChem CID 123743917) has the molecular formula C19H34N2O2 and a molecular weight of 322.49 g/mol. Its IUPAC name is methyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate.

Molecular Properties

Compound Namemethyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate
PubChem CID123743917
Molecular FormulaC19H34N2O2
Molecular Weight322.49 g/mol
Exact Mass322.26
IUPAC Namemethyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate
SMILES[H]/N=C(\C(=O)OC)C1C/C(=N/CC(CC)CCCC)CC(C)(C)C1
InChIInChI=1S/C19H34N2O2/c1-6-8-9-14(7-2)13-21-16-10-15(11-19(3,4)12-16)17(20)18(22)23-5/h14-15,20H,6-13H2,1-5H3/b20-17-,21-16-
InChIKeySAGRIALLOHNKOZ-CEUKJHGTSA-N
XLogP4.66
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.66
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-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate
CID 123445569
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 methyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate?
The IUPAC name of methyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate (CID 123743917) is methyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate.
What is the SMILES notation for methyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate?
The canonical SMILES for methyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate is [H]/N=C(\C(=O)OC)C1C/C(=N/CC(CC)CCCC)CC(C)(C)C1.
What is the InChIKey of methyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate?
The InChIKey is SAGRIALLOHNKOZ-CEUKJHGTSA-N. The full InChI is InChI=1S/C19H34N2O2/c1-6-8-9-14(7-2)13-21-16-10-15(11-19(3,4)12-16)17(20)18(22)23-5/h14-15,20H,6-13H2,1-5H3/b20-17-,21-16-.
What are the key properties of methyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate?
methyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate has a molecular weight of 322.49 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-ethylhexylimino)-3,3-dimethylcyclohexyl]-2-iminoacetate is sourced from PubChem (CID 123743917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).