2-(2-methoxyethoxy)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate

C18H28N2O5 — CID 123456117

IUPAC2-(2-methoxyethoxy)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate
SMILESCOCCC/N=C1/C=C(C(C#N)C(=O)OCCOCCOC)CCC1
InChIInChI=1S/C18H28N2O5/c1-22-8-4-7-20-16-6-3-5-15(13-16)17(14-19)18(21)25-12-11-24-10-9-23-2/h13,17H,3-12H2,1-2H3/b20-16+
InChIKeyUNYDKORNEWDHQP-CAPFRKAQSA-N
MW352.43 g/mol
LogP1.92
Rot. Bonds12

About 2-(2-methoxyethoxy)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate

2-(2-methoxyethoxy)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate (PubChem CID 123456117) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate
PubChem CID123456117
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name2-(2-methoxyethoxy)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate
SMILESCOCCC/N=C1/C=C(C(C#N)C(=O)OCCOCCOC)CCC1
InChIInChI=1S/C18H28N2O5/c1-22-8-4-7-20-16-6-3-5-15(13-16)17(14-19)18(21)25-12-11-24-10-9-23-2/h13,17H,3-12H2,1-2H3/b20-16+
InChIKeyUNYDKORNEWDHQP-CAPFRKAQSA-N
XLogP1.92
TPSA90.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate
CID 123599131
methyl 2-cyano-2-(3-methylcyclohexen-1-yl)acetate
CID 70365866
2-cyano-5-(2-methoxyethoxy)pentanoic acid
CID 163536414
ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]acetate
CID 91316179
2-(3-methoxypropoxy)ethyl carbonochloridate
CID 103176615
2-(2-methoxyethoxy)ethyl (2E)-2-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 71235013
2-(3-methoxypropoxy)ethyl 2-sulfanylpropanoate
CID 107019121
2-ethoxyethyl (2E)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate;molecular hydrogen
CID 144511725
3-(2-methoxyethoxy)propyl 2-methoxyethyl carbonate
CID 87247503
3-[3-(2-methoxyethoxy)propyl]cyclopent-2-en-1-one
CID 103413630
4-(2-methoxyethoxy)butyl methyl carbonate
CID 87247594
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-hydroxy-2-(hydroxymethyl)propanoate
CID 58205614

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate (CID 123456117) is 2-(2-methoxyethoxy)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate is COCCC/N=C1/C=C(C(C#N)C(=O)OCCOCCOC)CCC1.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate?
The InChIKey is UNYDKORNEWDHQP-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-22-8-4-7-20-16-6-3-5-15(13-16)17(14-19)18(21)25-12-11-24-10-9-23-2/h13,17H,3-12H2,1-2H3/b20-16+.
What are the key properties of 2-(2-methoxyethoxy)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate?
2-(2-methoxyethoxy)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate has a molecular weight of 352.43 g/mol, XLogP of 1.92, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate is sourced from PubChem (CID 123456117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).