methyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate

C20H32N2O2 — CID 58390587

IUPACmethyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
SMILESCCCCC(CC)CNC1=C/C(=C(/C#N)C(=O)OC)CC(C)(C)C1
InChIInChI=1S/C20H32N2O2/c1-6-8-9-15(7-2)14-22-17-10-16(11-20(3,4)12-17)18(13-21)19(23)24-5/h10,15,22H,6-9,11-12,14H2,1-5H3/b18-16+
InChIKeyOIABEERXGQBCEF-FBMGVBCBSA-N
MW332.49 g/mol
LogP4.49
Rot. Bonds8

About methyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate

methyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate (PubChem CID 58390587) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is methyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
PubChem CID58390587
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Namemethyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
SMILESCCCCC(CC)CNC1=C/C(=C(/C#N)C(=O)OC)CC(C)(C)C1
InChIInChI=1S/C20H32N2O2/c1-6-8-9-15(7-2)14-22-17-10-16(11-20(3,4)12-17)18(13-21)19(23)24-5/h10,15,22H,6-9,11-12,14H2,1-5H3/b18-16+
InChIKeyOIABEERXGQBCEF-FBMGVBCBSA-N
XLogP4.49
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate (CID 58390587) is methyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate is CCCCC(CC)CNC1=C/C(=C(/C#N)C(=O)OC)CC(C)(C)C1.
What is the InChIKey of methyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
The InChIKey is OIABEERXGQBCEF-FBMGVBCBSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-6-8-9-15(7-2)14-22-17-10-16(11-20(3,4)12-17)18(13-21)19(23)24-5/h10,15,22H,6-9,11-12,14H2,1-5H3/b18-16+.
What are the key properties of methyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
methyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate has a molecular weight of 332.49 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 58390587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).