2-ethoxy-4-ethynyl-1,3,2λ5-dioxaphospholane 2-oxide

C6H9O4P — CID 88889497

IUPAC2-ethoxy-4-ethynyl-1,3,2λ5-dioxaphospholane 2-oxide
SMILESC#CC1COP(=O)(OCC)O1
InChIInChI=1S/C6H9O4P/c1-3-6-5-9-11(7,10-6)8-4-2/h1,6H,4-5H2,2H3
InChIKeyJYQVDKSZWWOMFI-UHFFFAOYSA-N
MW176.11 g/mol
LogP1.18
Rot. Bonds2

About 2-ethoxy-4-ethynyl-1,3,2λ5-dioxaphospholane 2-oxide

2-ethoxy-4-ethynyl-1,3,2λ5-dioxaphospholane 2-oxide (PubChem CID 88889497) has the molecular formula C6H9O4P and a molecular weight of 176.11 g/mol. Its IUPAC name is 2-ethoxy-4-ethynyl-1,3,2λ5-dioxaphospholane 2-oxide.

Molecular Properties

Compound Name2-ethoxy-4-ethynyl-1,3,2λ5-dioxaphospholane 2-oxide
PubChem CID88889497
Molecular FormulaC6H9O4P
Molecular Weight176.11 g/mol
Exact Mass176.02
IUPAC Name2-ethoxy-4-ethynyl-1,3,2λ5-dioxaphospholane 2-oxide
SMILESC#CC1COP(=O)(OCC)O1
InChIInChI=1S/C6H9O4P/c1-3-6-5-9-11(7,10-6)8-4-2/h1,6H,4-5H2,2H3
InChIKeyJYQVDKSZWWOMFI-UHFFFAOYSA-N
XLogP1.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.11
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethenyl-2-ethoxy-1,3,2λ5-dioxaphospholane 2-oxide
CID 22891801
(2R)-4-ethenyl-2-ethoxy-1,3,2λ5-dioxaphospholane 2-oxide
CID 89078403
2-[(4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]ethanamine
CID 67117627
4-ethynyl-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 89445968
5-ethynyl-2-methoxy-3-methyl-1,2λ5-oxaphospholane 2-oxide
CID 89445824
4-ethynyl-2-methoxy-4,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 89446919
5-ethynyl-2-methyl-1,3,2λ5-oxathiaphospholane 2-oxide
CID 89445740
(1S,2S,8R,9R)-5-butoxy-4,6-dioxa-5λ5-phosphatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide
CID 118066349
ethyl 5-[[(2S,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate
CID 139366455
(2R,4aR,6R,7R,7aS)-6-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethoxy-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile
CID 169313018
ethyl (2S)-2-methyl-4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butanoate
CID 142351805
ethyl 3-[(4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]prop-2-enoate
CID 54522268

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-ethynyl-1,3,2λ5-dioxaphospholane 2-oxide?
The IUPAC name of 2-ethoxy-4-ethynyl-1,3,2λ5-dioxaphospholane 2-oxide (CID 88889497) is 2-ethoxy-4-ethynyl-1,3,2λ5-dioxaphospholane 2-oxide.
What is the SMILES notation for 2-ethoxy-4-ethynyl-1,3,2λ5-dioxaphospholane 2-oxide?
The canonical SMILES for 2-ethoxy-4-ethynyl-1,3,2λ5-dioxaphospholane 2-oxide is C#CC1COP(=O)(OCC)O1.
What is the InChIKey of 2-ethoxy-4-ethynyl-1,3,2λ5-dioxaphospholane 2-oxide?
The InChIKey is JYQVDKSZWWOMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O4P/c1-3-6-5-9-11(7,10-6)8-4-2/h1,6H,4-5H2,2H3.
What are the key properties of 2-ethoxy-4-ethynyl-1,3,2λ5-dioxaphospholane 2-oxide?
2-ethoxy-4-ethynyl-1,3,2λ5-dioxaphospholane 2-oxide has a molecular weight of 176.11 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-ethynyl-1,3,2λ5-dioxaphospholane 2-oxide is sourced from PubChem (CID 88889497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).