3-ethynyl-1-methoxy-3-methyl-1λ5-phosphinane 1-oxide

C9H15O2P — CID 89445942

IUPAC3-ethynyl-1-methoxy-3-methyl-1λ5-phosphinane 1-oxide
SMILESC#CC1(C)CCCP(=O)(OC)C1
InChIInChI=1S/C9H15O2P/c1-4-9(2)6-5-7-12(10,8-9)11-3/h1H,5-8H2,2-3H3
InChIKeyJKQMGKJMXYXFTN-UHFFFAOYSA-N
MW186.19 g/mol
LogP2.34
Rot. Bonds1

About 3-ethynyl-1-methoxy-3-methyl-1λ5-phosphinane 1-oxide

3-ethynyl-1-methoxy-3-methyl-1λ5-phosphinane 1-oxide (PubChem CID 89445942) has the molecular formula C9H15O2P and a molecular weight of 186.19 g/mol. Its IUPAC name is 3-ethynyl-1-methoxy-3-methyl-1λ5-phosphinane 1-oxide.

Molecular Properties

Compound Name3-ethynyl-1-methoxy-3-methyl-1λ5-phosphinane 1-oxide
PubChem CID89445942
Molecular FormulaC9H15O2P
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Name3-ethynyl-1-methoxy-3-methyl-1λ5-phosphinane 1-oxide
SMILESC#CC1(C)CCCP(=O)(OC)C1
InChIInChI=1S/C9H15O2P/c1-4-9(2)6-5-7-12(10,8-9)11-3/h1H,5-8H2,2-3H3
InChIKeyJKQMGKJMXYXFTN-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-methoxy-3-methyl-1λ5-phosphinane 1-oxide?
The IUPAC name of 3-ethynyl-1-methoxy-3-methyl-1λ5-phosphinane 1-oxide (CID 89445942) is 3-ethynyl-1-methoxy-3-methyl-1λ5-phosphinane 1-oxide.
What is the SMILES notation for 3-ethynyl-1-methoxy-3-methyl-1λ5-phosphinane 1-oxide?
The canonical SMILES for 3-ethynyl-1-methoxy-3-methyl-1λ5-phosphinane 1-oxide is C#CC1(C)CCCP(=O)(OC)C1.
What is the InChIKey of 3-ethynyl-1-methoxy-3-methyl-1λ5-phosphinane 1-oxide?
The InChIKey is JKQMGKJMXYXFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O2P/c1-4-9(2)6-5-7-12(10,8-9)11-3/h1H,5-8H2,2-3H3.
What are the key properties of 3-ethynyl-1-methoxy-3-methyl-1λ5-phosphinane 1-oxide?
3-ethynyl-1-methoxy-3-methyl-1λ5-phosphinane 1-oxide has a molecular weight of 186.19 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-methoxy-3-methyl-1λ5-phosphinane 1-oxide is sourced from PubChem (CID 89445942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).