cyclohexen-1-ylmethyl diethyl phosphate

C11H21O4P — CID 135026786

IUPACcyclohexen-1-ylmethyl diethyl phosphate
SMILESCCOP(=O)(OCC)OCC1=CCCCC1
InChIInChI=1S/C11H21O4P/c1-3-13-16(12,14-4-2)15-10-11-8-6-5-7-9-11/h8H,3-7,9-10H2,1-2H3
InChIKeyGLWHMCSYRMABFJ-UHFFFAOYSA-N
MW248.26 g/mol
LogP3.68
Rot. Bonds7

About cyclohexen-1-ylmethyl diethyl phosphate

cyclohexen-1-ylmethyl diethyl phosphate (PubChem CID 135026786) has the molecular formula C11H21O4P and a molecular weight of 248.26 g/mol. Its IUPAC name is cyclohexen-1-ylmethyl diethyl phosphate.

Molecular Properties

Compound Namecyclohexen-1-ylmethyl diethyl phosphate
PubChem CID135026786
Molecular FormulaC11H21O4P
Molecular Weight248.26 g/mol
Exact Mass248.12
IUPAC Namecyclohexen-1-ylmethyl diethyl phosphate
SMILESCCOP(=O)(OCC)OCC1=CCCCC1
InChIInChI=1S/C11H21O4P/c1-3-13-16(12,14-4-2)15-10-11-8-6-5-7-9-11/h8H,3-7,9-10H2,1-2H3
InChIKeyGLWHMCSYRMABFJ-UHFFFAOYSA-N
XLogP3.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexen-1-ylmethyl diethyl phosphate?
The IUPAC name of cyclohexen-1-ylmethyl diethyl phosphate (CID 135026786) is cyclohexen-1-ylmethyl diethyl phosphate.
What is the SMILES notation for cyclohexen-1-ylmethyl diethyl phosphate?
The canonical SMILES for cyclohexen-1-ylmethyl diethyl phosphate is CCOP(=O)(OCC)OCC1=CCCCC1.
What is the InChIKey of cyclohexen-1-ylmethyl diethyl phosphate?
The InChIKey is GLWHMCSYRMABFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O4P/c1-3-13-16(12,14-4-2)15-10-11-8-6-5-7-9-11/h8H,3-7,9-10H2,1-2H3.
What are the key properties of cyclohexen-1-ylmethyl diethyl phosphate?
cyclohexen-1-ylmethyl diethyl phosphate has a molecular weight of 248.26 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexen-1-ylmethyl diethyl phosphate is sourced from PubChem (CID 135026786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).