4-ethynyl-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide

C6H9O3P — CID 89445968

IUPAC4-ethynyl-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESC#CC1CCOP(C)(=O)O1
InChIInChI=1S/C6H9O3P/c1-3-6-4-5-8-10(2,7)9-6/h1,6H,4-5H2,2H3
InChIKeyDVAYTIUBLLXAKD-UHFFFAOYSA-N
MW160.11 g/mol
LogP1.25
Rot. Bonds

About 4-ethynyl-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide

4-ethynyl-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 89445968) has the molecular formula C6H9O3P and a molecular weight of 160.11 g/mol. Its IUPAC name is 4-ethynyl-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID89445968
Molecular FormulaC6H9O3P
Molecular Weight160.11 g/mol
Exact Mass160.03
IUPAC Name4-ethynyl-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESC#CC1CCOP(C)(=O)O1
InChIInChI=1S/C6H9O3P/c1-3-6-4-5-8-10(2,7)9-6/h1,6H,4-5H2,2H3
InChIKeyDVAYTIUBLLXAKD-UHFFFAOYSA-N
XLogP1.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.11
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethynyl-2-methyl-1,3,2λ5-oxathiaphosphinane 2-oxide
CID 88889732
5-ethynyl-2-methyl-1,3,2λ5-oxathiaphospholane 2-oxide
CID 89445740
2,7-dimethyl-1,3,6,8,2λ5,7λ5-tetraoxadiphosphecane 2,7-dioxide
CID 118422686
(2-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl) acetate
CID 58529073
4-ethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide
CID 89445921
2-ethoxy-4-ethynyl-1,3,2λ5-dioxaphospholane 2-oxide
CID 88889497
2-methyl-1,3,2lambda5-dioxaphosphocane 2-oxide
CID 12579739
5-ethynyl-2-methoxy-3-methyl-1,2λ5-oxaphospholane 2-oxide
CID 89445824
(2R,4R)-2-bromo-4-methyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 23419061
3-ethynyl-1-methyl-1λ5-phospholane 1-oxide
CID 89445711
4-methyl-2-methylselanyl-1,3,2lambda5-dioxaphosphinane 2-oxide
CID 13204288
2-ethyl-4-methyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 58422993

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 4-ethynyl-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide (CID 89445968) is 4-ethynyl-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 4-ethynyl-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 4-ethynyl-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide is C#CC1CCOP(C)(=O)O1.
What is the InChIKey of 4-ethynyl-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is DVAYTIUBLLXAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O3P/c1-3-6-4-5-8-10(2,7)9-6/h1,6H,4-5H2,2H3.
What are the key properties of 4-ethynyl-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide?
4-ethynyl-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 160.11 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 89445968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).