2-methoxypropyl 5-ethyl-5-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphinane-2-carboxylate

C11H21O7P — CID 123259553

IUPAC2-methoxypropyl 5-ethyl-5-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphinane-2-carboxylate
SMILESCCC1(CO)COP(=O)(C(=O)OCC(C)OC)OC1
InChIInChI=1S/C11H21O7P/c1-4-11(6-12)7-17-19(14,18-8-11)10(13)16-5-9(2)15-3/h9,12H,4-8H2,1-3H3
InChIKeyZFQKFWOBFKKQIG-UHFFFAOYSA-N
MW296.26 g/mol
LogP1.79
Rot. Bonds6

About 2-methoxypropyl 5-ethyl-5-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphinane-2-carboxylate

2-methoxypropyl 5-ethyl-5-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphinane-2-carboxylate (PubChem CID 123259553) has the molecular formula C11H21O7P and a molecular weight of 296.26 g/mol. Its IUPAC name is 2-methoxypropyl 5-ethyl-5-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphinane-2-carboxylate.

Molecular Properties

Compound Name2-methoxypropyl 5-ethyl-5-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphinane-2-carboxylate
PubChem CID123259553
Molecular FormulaC11H21O7P
Molecular Weight296.26 g/mol
Exact Mass296.10
IUPAC Name2-methoxypropyl 5-ethyl-5-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphinane-2-carboxylate
SMILESCCC1(CO)COP(=O)(C(=O)OCC(C)OC)OC1
InChIInChI=1S/C11H21O7P/c1-4-11(6-12)7-17-19(14,18-8-11)10(13)16-5-9(2)15-3/h9,12H,4-8H2,1-3H3
InChIKeyZFQKFWOBFKKQIG-UHFFFAOYSA-N
XLogP1.79
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxypropyl 5-ethyl-5-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphinane-2-carboxylate?
The IUPAC name of 2-methoxypropyl 5-ethyl-5-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphinane-2-carboxylate (CID 123259553) is 2-methoxypropyl 5-ethyl-5-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphinane-2-carboxylate.
What is the SMILES notation for 2-methoxypropyl 5-ethyl-5-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphinane-2-carboxylate?
The canonical SMILES for 2-methoxypropyl 5-ethyl-5-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphinane-2-carboxylate is CCC1(CO)COP(=O)(C(=O)OCC(C)OC)OC1.
What is the InChIKey of 2-methoxypropyl 5-ethyl-5-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphinane-2-carboxylate?
The InChIKey is ZFQKFWOBFKKQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O7P/c1-4-11(6-12)7-17-19(14,18-8-11)10(13)16-5-9(2)15-3/h9,12H,4-8H2,1-3H3.
What are the key properties of 2-methoxypropyl 5-ethyl-5-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphinane-2-carboxylate?
2-methoxypropyl 5-ethyl-5-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphinane-2-carboxylate has a molecular weight of 296.26 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxypropyl 5-ethyl-5-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphinane-2-carboxylate is sourced from PubChem (CID 123259553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).