4-(2-phenylselanylethyl)-1,3-dioxocan-2-one

C14H18O3Se — CID 10267560

IUPAC4-(2-phenylselanylethyl)-1,3-dioxocan-2-one
SMILESO=C1OCCCCC(CC[Se]c2ccccc2)O1
InChIInChI=1S/C14H18O3Se/c15-14-16-10-5-4-6-12(17-14)9-11-18-13-7-2-1-3-8-13/h1-3,7-8,12H,4-6,9-11H2
InChIKeyOHMPAWAVJALBEQ-UHFFFAOYSA-N
MW313.25 g/mol
LogP2.53
Rot. Bonds4

About 4-(2-phenylselanylethyl)-1,3-dioxocan-2-one

4-(2-phenylselanylethyl)-1,3-dioxocan-2-one (PubChem CID 10267560) has the molecular formula C14H18O3Se and a molecular weight of 313.25 g/mol. Its IUPAC name is 4-(2-phenylselanylethyl)-1,3-dioxocan-2-one.

Molecular Properties

Compound Name4-(2-phenylselanylethyl)-1,3-dioxocan-2-one
PubChem CID10267560
Molecular FormulaC14H18O3Se
Molecular Weight313.25 g/mol
Exact Mass314.04
IUPAC Name4-(2-phenylselanylethyl)-1,3-dioxocan-2-one
SMILESO=C1OCCCCC(CC[Se]c2ccccc2)O1
InChIInChI=1S/C14H18O3Se/c15-14-16-10-5-4-6-12(17-14)9-11-18-13-7-2-1-3-8-13/h1-3,7-8,12H,4-6,9-11H2
InChIKeyOHMPAWAVJALBEQ-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(2-phenylselanylethyl)-1,3-dioxocan-2-one?
The IUPAC name of 4-(2-phenylselanylethyl)-1,3-dioxocan-2-one (CID 10267560) is 4-(2-phenylselanylethyl)-1,3-dioxocan-2-one.
What is the SMILES notation for 4-(2-phenylselanylethyl)-1,3-dioxocan-2-one?
The canonical SMILES for 4-(2-phenylselanylethyl)-1,3-dioxocan-2-one is O=C1OCCCCC(CC[Se]c2ccccc2)O1.
What is the InChIKey of 4-(2-phenylselanylethyl)-1,3-dioxocan-2-one?
The InChIKey is OHMPAWAVJALBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3Se/c15-14-16-10-5-4-6-12(17-14)9-11-18-13-7-2-1-3-8-13/h1-3,7-8,12H,4-6,9-11H2.
What are the key properties of 4-(2-phenylselanylethyl)-1,3-dioxocan-2-one?
4-(2-phenylselanylethyl)-1,3-dioxocan-2-one has a molecular weight of 313.25 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylselanylethyl)-1,3-dioxocan-2-one is sourced from PubChem (CID 10267560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).