[cyano(cyclohexyl)methyl] diethyl phosphate

C12H22NO4P — CID 11716034

IUPAC[cyano(cyclohexyl)methyl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC(C#N)C1CCCCC1
InChIInChI=1S/C12H22NO4P/c1-3-15-18(14,16-4-2)17-12(10-13)11-8-6-5-7-9-11/h11-12H,3-9H2,1-2H3
InChIKeyKOYRTFPAKIYFPJ-UHFFFAOYSA-N
MW275.28 g/mol
LogP3.66
Rot. Bonds7

About [cyano(cyclohexyl)methyl] diethyl phosphate

[cyano(cyclohexyl)methyl] diethyl phosphate (PubChem CID 11716034) has the molecular formula C12H22NO4P and a molecular weight of 275.28 g/mol. Its IUPAC name is [cyano(cyclohexyl)methyl] diethyl phosphate.

Molecular Properties

Compound Name[cyano(cyclohexyl)methyl] diethyl phosphate
PubChem CID11716034
Molecular FormulaC12H22NO4P
Molecular Weight275.28 g/mol
Exact Mass275.13
IUPAC Name[cyano(cyclohexyl)methyl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC(C#N)C1CCCCC1
InChIInChI=1S/C12H22NO4P/c1-3-15-18(14,16-4-2)17-12(10-13)11-8-6-5-7-9-11/h11-12H,3-9H2,1-2H3
InChIKeyKOYRTFPAKIYFPJ-UHFFFAOYSA-N
XLogP3.66
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [cyano(cyclohexyl)methyl] diethyl phosphate?
The IUPAC name of [cyano(cyclohexyl)methyl] diethyl phosphate (CID 11716034) is [cyano(cyclohexyl)methyl] diethyl phosphate.
What is the SMILES notation for [cyano(cyclohexyl)methyl] diethyl phosphate?
The canonical SMILES for [cyano(cyclohexyl)methyl] diethyl phosphate is CCOP(=O)(OCC)OC(C#N)C1CCCCC1.
What is the InChIKey of [cyano(cyclohexyl)methyl] diethyl phosphate?
The InChIKey is KOYRTFPAKIYFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO4P/c1-3-15-18(14,16-4-2)17-12(10-13)11-8-6-5-7-9-11/h11-12H,3-9H2,1-2H3.
What are the key properties of [cyano(cyclohexyl)methyl] diethyl phosphate?
[cyano(cyclohexyl)methyl] diethyl phosphate has a molecular weight of 275.28 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano(cyclohexyl)methyl] diethyl phosphate is sourced from PubChem (CID 11716034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).