methyl 2-cyano-2-(2,4-diethyl-6-methylcyclohex-2-en-1-ylidene)acetate

C15H21NO2 — CID 150201762

IUPACmethyl 2-cyano-2-(2,4-diethyl-6-methylcyclohex-2-en-1-ylidene)acetate
SMILESCCC1=CC(CC)CC(C)C1=C(C#N)C(=O)OC
InChIInChI=1S/C15H21NO2/c1-5-11-7-10(3)14(12(6-2)8-11)13(9-16)15(17)18-4/h8,10-11H,5-7H2,1-4H3
InChIKeyFPQJOKTVDNWZMI-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.38
Rot. Bonds3

About methyl 2-cyano-2-(2,4-diethyl-6-methylcyclohex-2-en-1-ylidene)acetate

methyl 2-cyano-2-(2,4-diethyl-6-methylcyclohex-2-en-1-ylidene)acetate (PubChem CID 150201762) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 2-cyano-2-(2,4-diethyl-6-methylcyclohex-2-en-1-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(2,4-diethyl-6-methylcyclohex-2-en-1-ylidene)acetate
PubChem CID150201762
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 2-cyano-2-(2,4-diethyl-6-methylcyclohex-2-en-1-ylidene)acetate
SMILESCCC1=CC(CC)CC(C)C1=C(C#N)C(=O)OC
InChIInChI=1S/C15H21NO2/c1-5-11-7-10(3)14(12(6-2)8-11)13(9-16)15(17)18-4/h8,10-11H,5-7H2,1-4H3
InChIKeyFPQJOKTVDNWZMI-UHFFFAOYSA-N
XLogP3.38
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-cyano-2-(2,4-diethyl-6-methylcyclohex-2-en-1-ylidene)acetate with MolForge

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Related Compounds

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methyl 2-(1-butan-2-yl-2,6-dimethyl-4-pyridinylidene)-2-cyanoacetate
CID 102505532
(1R,3R)-3-ethyl-5-methoxycarbonylcyclohept-4-ene-1-carboxylic acid
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methyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate
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methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
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CID 73202331

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-(2,4-diethyl-6-methylcyclohex-2-en-1-ylidene)acetate?
The IUPAC name of methyl 2-cyano-2-(2,4-diethyl-6-methylcyclohex-2-en-1-ylidene)acetate (CID 150201762) is methyl 2-cyano-2-(2,4-diethyl-6-methylcyclohex-2-en-1-ylidene)acetate.
What is the SMILES notation for methyl 2-cyano-2-(2,4-diethyl-6-methylcyclohex-2-en-1-ylidene)acetate?
The canonical SMILES for methyl 2-cyano-2-(2,4-diethyl-6-methylcyclohex-2-en-1-ylidene)acetate is CCC1=CC(CC)CC(C)C1=C(C#N)C(=O)OC.
What is the InChIKey of methyl 2-cyano-2-(2,4-diethyl-6-methylcyclohex-2-en-1-ylidene)acetate?
The InChIKey is FPQJOKTVDNWZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-5-11-7-10(3)14(12(6-2)8-11)13(9-16)15(17)18-4/h8,10-11H,5-7H2,1-4H3.
What are the key properties of methyl 2-cyano-2-(2,4-diethyl-6-methylcyclohex-2-en-1-ylidene)acetate?
methyl 2-cyano-2-(2,4-diethyl-6-methylcyclohex-2-en-1-ylidene)acetate has a molecular weight of 247.34 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-(2,4-diethyl-6-methylcyclohex-2-en-1-ylidene)acetate is sourced from PubChem (CID 150201762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).