[pentan-3-yl(propan-2-ylperoxy)phosphoryl] cyanate

C9H18NO4P — CID 123919525

IUPAC[pentan-3-yl(propan-2-ylperoxy)phosphoryl] cyanate
SMILESCCC(CC)P(=O)(OC#N)OOC(C)C
InChIInChI=1S/C9H18NO4P/c1-5-9(6-2)15(11,12-7-10)14-13-8(3)4/h8-9H,5-6H2,1-4H3
InChIKeyLATAYAPWBCTEOR-UHFFFAOYSA-N
MW235.22 g/mol
LogP3.22
Rot. Bonds7

About [pentan-3-yl(propan-2-ylperoxy)phosphoryl] cyanate

[pentan-3-yl(propan-2-ylperoxy)phosphoryl] cyanate (PubChem CID 123919525) has the molecular formula C9H18NO4P and a molecular weight of 235.22 g/mol. Its IUPAC name is [pentan-3-yl(propan-2-ylperoxy)phosphoryl] cyanate.

Molecular Properties

Compound Name[pentan-3-yl(propan-2-ylperoxy)phosphoryl] cyanate
PubChem CID123919525
Molecular FormulaC9H18NO4P
Molecular Weight235.22 g/mol
Exact Mass235.10
IUPAC Name[pentan-3-yl(propan-2-ylperoxy)phosphoryl] cyanate
SMILESCCC(CC)P(=O)(OC#N)OOC(C)C
InChIInChI=1S/C9H18NO4P/c1-5-9(6-2)15(11,12-7-10)14-13-8(3)4/h8-9H,5-6H2,1-4H3
InChIKeyLATAYAPWBCTEOR-UHFFFAOYSA-N
XLogP3.22
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [pentan-3-yl(propan-2-ylperoxy)phosphoryl] cyanate?
The IUPAC name of [pentan-3-yl(propan-2-ylperoxy)phosphoryl] cyanate (CID 123919525) is [pentan-3-yl(propan-2-ylperoxy)phosphoryl] cyanate.
What is the SMILES notation for [pentan-3-yl(propan-2-ylperoxy)phosphoryl] cyanate?
The canonical SMILES for [pentan-3-yl(propan-2-ylperoxy)phosphoryl] cyanate is CCC(CC)P(=O)(OC#N)OOC(C)C.
What is the InChIKey of [pentan-3-yl(propan-2-ylperoxy)phosphoryl] cyanate?
The InChIKey is LATAYAPWBCTEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO4P/c1-5-9(6-2)15(11,12-7-10)14-13-8(3)4/h8-9H,5-6H2,1-4H3.
What are the key properties of [pentan-3-yl(propan-2-ylperoxy)phosphoryl] cyanate?
[pentan-3-yl(propan-2-ylperoxy)phosphoryl] cyanate has a molecular weight of 235.22 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [pentan-3-yl(propan-2-ylperoxy)phosphoryl] cyanate is sourced from PubChem (CID 123919525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).