cyclohex-2-en-1-yl 2-diethoxyphosphorylacetate

C12H21O5P — CID 151611480

IUPACcyclohex-2-en-1-yl 2-diethoxyphosphorylacetate
SMILESCCOP(=O)(CC(=O)OC1C=CCCC1)OCC
InChIInChI=1S/C12H21O5P/c1-3-15-18(14,16-4-2)10-12(13)17-11-8-6-5-7-9-11/h6,8,11H,3-5,7,9-10H2,1-2H3
InChIKeyQMOYSJYSYLXNFT-UHFFFAOYSA-N
MW276.27 g/mol
LogP2.90
Rot. Bonds7

About cyclohex-2-en-1-yl 2-diethoxyphosphorylacetate

cyclohex-2-en-1-yl 2-diethoxyphosphorylacetate (PubChem CID 151611480) has the molecular formula C12H21O5P and a molecular weight of 276.27 g/mol. Its IUPAC name is cyclohex-2-en-1-yl 2-diethoxyphosphorylacetate.

Molecular Properties

Compound Namecyclohex-2-en-1-yl 2-diethoxyphosphorylacetate
PubChem CID151611480
Molecular FormulaC12H21O5P
Molecular Weight276.27 g/mol
Exact Mass276.11
IUPAC Namecyclohex-2-en-1-yl 2-diethoxyphosphorylacetate
SMILESCCOP(=O)(CC(=O)OC1C=CCCC1)OCC
InChIInChI=1S/C12H21O5P/c1-3-15-18(14,16-4-2)10-12(13)17-11-8-6-5-7-9-11/h6,8,11H,3-5,7,9-10H2,1-2H3
InChIKeyQMOYSJYSYLXNFT-UHFFFAOYSA-N
XLogP2.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 cyclohex-2-en-1-yl 2-diethoxyphosphorylacetate?
The IUPAC name of cyclohex-2-en-1-yl 2-diethoxyphosphorylacetate (CID 151611480) is cyclohex-2-en-1-yl 2-diethoxyphosphorylacetate.
What is the SMILES notation for cyclohex-2-en-1-yl 2-diethoxyphosphorylacetate?
The canonical SMILES for cyclohex-2-en-1-yl 2-diethoxyphosphorylacetate is CCOP(=O)(CC(=O)OC1C=CCCC1)OCC.
What is the InChIKey of cyclohex-2-en-1-yl 2-diethoxyphosphorylacetate?
The InChIKey is QMOYSJYSYLXNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O5P/c1-3-15-18(14,16-4-2)10-12(13)17-11-8-6-5-7-9-11/h6,8,11H,3-5,7,9-10H2,1-2H3.
What are the key properties of cyclohex-2-en-1-yl 2-diethoxyphosphorylacetate?
cyclohex-2-en-1-yl 2-diethoxyphosphorylacetate has a molecular weight of 276.27 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-2-en-1-yl 2-diethoxyphosphorylacetate is sourced from PubChem (CID 151611480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).