methyl 1-phenylselanylcyclohexane-1-carboxylate

C14H18O2Se — CID 131855314

IUPACmethyl 1-phenylselanylcyclohexane-1-carboxylate
SMILESCOC(=O)C1([Se]c2ccccc2)CCCCC1
InChIInChI=1S/C14H18O2Se/c1-16-13(15)14(10-6-3-7-11-14)17-12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKeyOOUZWMDIJWBWOP-UHFFFAOYSA-N
MW297.26 g/mol
LogP2.31
Rot. Bonds3

About methyl 1-phenylselanylcyclohexane-1-carboxylate

methyl 1-phenylselanylcyclohexane-1-carboxylate (PubChem CID 131855314) has the molecular formula C14H18O2Se and a molecular weight of 297.26 g/mol. Its IUPAC name is methyl 1-phenylselanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-phenylselanylcyclohexane-1-carboxylate
PubChem CID131855314
Molecular FormulaC14H18O2Se
Molecular Weight297.26 g/mol
Exact Mass298.05
IUPAC Namemethyl 1-phenylselanylcyclohexane-1-carboxylate
SMILESCOC(=O)C1([Se]c2ccccc2)CCCCC1
InChIInChI=1S/C14H18O2Se/c1-16-13(15)14(10-6-3-7-11-14)17-12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKeyOOUZWMDIJWBWOP-UHFFFAOYSA-N
XLogP2.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 1-phenylselanylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-phenylselanylcyclohexane-1-carboxylate (CID 131855314) is methyl 1-phenylselanylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-phenylselanylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-phenylselanylcyclohexane-1-carboxylate is COC(=O)C1([Se]c2ccccc2)CCCCC1.
What is the InChIKey of methyl 1-phenylselanylcyclohexane-1-carboxylate?
The InChIKey is OOUZWMDIJWBWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2Se/c1-16-13(15)14(10-6-3-7-11-14)17-12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3.
What are the key properties of methyl 1-phenylselanylcyclohexane-1-carboxylate?
methyl 1-phenylselanylcyclohexane-1-carboxylate has a molecular weight of 297.26 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-phenylselanylcyclohexane-1-carboxylate is sourced from PubChem (CID 131855314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).