[4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate

C12H21O6P — CID 57094389

IUPAC[4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate
SMILESCCOP(=O)(COC1C=CC(OC(C)=O)C1)OCC
InChIInChI=1S/C12H21O6P/c1-4-16-19(14,17-5-2)9-15-11-6-7-12(8-11)18-10(3)13/h6-7,11-12H,4-5,8-9H2,1-3H3
InChIKeyLVFZBQWOJXSMOY-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.49
Rot. Bonds8

About [4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate

[4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate (PubChem CID 57094389) has the molecular formula C12H21O6P and a molecular weight of 292.27 g/mol. Its IUPAC name is [4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate
PubChem CID57094389
Molecular FormulaC12H21O6P
Molecular Weight292.27 g/mol
Exact Mass292.11
IUPAC Name[4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate
SMILESCCOP(=O)(COC1C=CC(OC(C)=O)C1)OCC
InChIInChI=1S/C12H21O6P/c1-4-16-19(14,17-5-2)9-15-11-6-7-12(8-11)18-10(3)13/h6-7,11-12H,4-5,8-9H2,1-3H3
InChIKeyLVFZBQWOJXSMOY-UHFFFAOYSA-N
XLogP2.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate?
The IUPAC name of [4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate (CID 57094389) is [4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate is CCOP(=O)(COC1C=CC(OC(C)=O)C1)OCC.
What is the InChIKey of [4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate?
The InChIKey is LVFZBQWOJXSMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O6P/c1-4-16-19(14,17-5-2)9-15-11-6-7-12(8-11)18-10(3)13/h6-7,11-12H,4-5,8-9H2,1-3H3.
What are the key properties of [4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate?
[4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate has a molecular weight of 292.27 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 57094389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).