dimethyl 4-cyclohexylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate

C16H21O4Se+ — CID 15880536

IUPACdimethyl 4-cyclohexylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate
SMILESCOC(=O)C1=CC(=C2CCCCC2)C=C(C(=O)OC)[Se+]1C
InChIInChI=1S/C16H21O4Se/c1-19-15(17)13-9-12(11-7-5-4-6-8-11)10-14(21(13)3)16(18)20-2/h9-10H,4-8H2,1-3H3/q+1
InChIKeyQWHLJNNOHYSSLY-UHFFFAOYSA-N
MW356.30 g/mol
LogP2.66
Rot. Bonds2

About dimethyl 4-cyclohexylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate

dimethyl 4-cyclohexylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate (PubChem CID 15880536) has the molecular formula C16H21O4Se+ and a molecular weight of 356.30 g/mol. Its IUPAC name is dimethyl 4-cyclohexylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-cyclohexylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate
PubChem CID15880536
Molecular FormulaC16H21O4Se+
Molecular Weight356.30 g/mol
Exact Mass357.06
IUPAC Namedimethyl 4-cyclohexylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate
SMILESCOC(=O)C1=CC(=C2CCCCC2)C=C(C(=O)OC)[Se+]1C
InChIInChI=1S/C16H21O4Se/c1-19-15(17)13-9-12(11-7-5-4-6-8-11)10-14(21(13)3)16(18)20-2/h9-10H,4-8H2,1-3H3/q+1
InChIKeyQWHLJNNOHYSSLY-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-cyclohexylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate?
The IUPAC name of dimethyl 4-cyclohexylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate (CID 15880536) is dimethyl 4-cyclohexylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-cyclohexylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate?
The canonical SMILES for dimethyl 4-cyclohexylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate is COC(=O)C1=CC(=C2CCCCC2)C=C(C(=O)OC)[Se+]1C.
What is the InChIKey of dimethyl 4-cyclohexylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate?
The InChIKey is QWHLJNNOHYSSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21O4Se/c1-19-15(17)13-9-12(11-7-5-4-6-8-11)10-14(21(13)3)16(18)20-2/h9-10H,4-8H2,1-3H3/q+1.
What are the key properties of dimethyl 4-cyclohexylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate?
dimethyl 4-cyclohexylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate has a molecular weight of 356.30 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-cyclohexylidene-1-methylselenopyran-1-ium-2,6-dicarboxylate is sourced from PubChem (CID 15880536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).