butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexyl]acetate

C17H28N2O3 — CID 123821693

IUPACbutan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexyl]acetate
SMILESCCC(C)OC(=O)C(C#N)C1CCC/C(=N\CCCOC)C1
InChIInChI=1S/C17H28N2O3/c1-4-13(2)22-17(20)16(12-18)14-7-5-8-15(11-14)19-9-6-10-21-3/h13-14,16H,4-11H2,1-3H3/b19-15+
InChIKeyGIJSXFULJPDKGW-XDJHFCHBSA-N
MW308.42 g/mol
LogP3.14
Rot. Bonds8

About butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexyl]acetate

butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexyl]acetate (PubChem CID 123821693) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexyl]acetate.

Molecular Properties

Compound Namebutan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexyl]acetate
PubChem CID123821693
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Namebutan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexyl]acetate
SMILESCCC(C)OC(=O)C(C#N)C1CCC/C(=N\CCCOC)C1
InChIInChI=1S/C17H28N2O3/c1-4-13(2)22-17(20)16(12-18)14-7-5-8-15(11-14)19-9-6-10-21-3/h13-14,16H,4-11H2,1-3H3/b19-15+
InChIKeyGIJSXFULJPDKGW-XDJHFCHBSA-N
XLogP3.14
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 2-cyano-2-[(2E)-2-methoxyiminocyclohexyl]acetate
CID 9572254
Ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5-methylcyclohexyl]acetate
CID 123351533
Pentan-3-yl 2-(3-propyliminobutan-2-yl)heptanoate
CID 175936253

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexyl]acetate?
The IUPAC name of butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexyl]acetate (CID 123821693) is butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexyl]acetate.
What is the SMILES notation for butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexyl]acetate?
The canonical SMILES for butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexyl]acetate is CCC(C)OC(=O)C(C#N)C1CCC/C(=N\CCCOC)C1.
What is the InChIKey of butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexyl]acetate?
The InChIKey is GIJSXFULJPDKGW-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-4-13(2)22-17(20)16(12-18)14-7-5-8-15(11-14)19-9-6-10-21-3/h13-14,16H,4-11H2,1-3H3/b19-15+.
What are the key properties of butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexyl]acetate?
butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexyl]acetate has a molecular weight of 308.42 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexyl]acetate is sourced from PubChem (CID 123821693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).