ethyl 2-(2-cyclohexyl-6-methylpyran-4-ylidene)-2-isocyanoacetate

C17H21NO3 — CID 72655627

IUPACethyl 2-(2-cyclohexyl-6-methylpyran-4-ylidene)-2-isocyanoacetate
SMILES[C-]#[N+]C(C(=O)OCC)=C1C=C(C)OC(C2CCCCC2)=C1
InChIInChI=1S/C17H21NO3/c1-4-20-17(19)16(18-3)14-10-12(2)21-15(11-14)13-8-6-5-7-9-13/h10-11,13H,4-9H2,1-2H3
InChIKeyUQFIUOWUBWNOLW-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.12
Rot. Bonds3

About ethyl 2-(2-cyclohexyl-6-methylpyran-4-ylidene)-2-isocyanoacetate

ethyl 2-(2-cyclohexyl-6-methylpyran-4-ylidene)-2-isocyanoacetate (PubChem CID 72655627) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 2-(2-cyclohexyl-6-methylpyran-4-ylidene)-2-isocyanoacetate.

Molecular Properties

Compound Nameethyl 2-(2-cyclohexyl-6-methylpyran-4-ylidene)-2-isocyanoacetate
PubChem CID72655627
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl 2-(2-cyclohexyl-6-methylpyran-4-ylidene)-2-isocyanoacetate
SMILES[C-]#[N+]C(C(=O)OCC)=C1C=C(C)OC(C2CCCCC2)=C1
InChIInChI=1S/C17H21NO3/c1-4-20-17(19)16(18-3)14-10-12(2)21-15(11-14)13-8-6-5-7-9-13/h10-11,13H,4-9H2,1-2H3
InChIKeyUQFIUOWUBWNOLW-UHFFFAOYSA-N
XLogP4.12
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyclohexyl-6-methylpyran-4-ylidene)-2-isocyanoacetate?
The IUPAC name of ethyl 2-(2-cyclohexyl-6-methylpyran-4-ylidene)-2-isocyanoacetate (CID 72655627) is ethyl 2-(2-cyclohexyl-6-methylpyran-4-ylidene)-2-isocyanoacetate.
What is the SMILES notation for ethyl 2-(2-cyclohexyl-6-methylpyran-4-ylidene)-2-isocyanoacetate?
The canonical SMILES for ethyl 2-(2-cyclohexyl-6-methylpyran-4-ylidene)-2-isocyanoacetate is [C-]#[N+]C(C(=O)OCC)=C1C=C(C)OC(C2CCCCC2)=C1.
What is the InChIKey of ethyl 2-(2-cyclohexyl-6-methylpyran-4-ylidene)-2-isocyanoacetate?
The InChIKey is UQFIUOWUBWNOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-20-17(19)16(18-3)14-10-12(2)21-15(11-14)13-8-6-5-7-9-13/h10-11,13H,4-9H2,1-2H3.
What are the key properties of ethyl 2-(2-cyclohexyl-6-methylpyran-4-ylidene)-2-isocyanoacetate?
ethyl 2-(2-cyclohexyl-6-methylpyran-4-ylidene)-2-isocyanoacetate has a molecular weight of 287.36 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyclohexyl-6-methylpyran-4-ylidene)-2-isocyanoacetate is sourced from PubChem (CID 72655627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).