3-ethynyl-1-methoxy-5-methyl-1λ5-phosphinane 1-oxide

C9H15O2P — CID 88889994

IUPAC3-ethynyl-1-methoxy-5-methyl-1λ5-phosphinane 1-oxide
SMILESC#CC1CC(C)CP(=O)(OC)C1
InChIInChI=1S/C9H15O2P/c1-4-9-5-8(2)6-12(10,7-9)11-3/h1,8-9H,5-7H2,2-3H3
InChIKeyXALAMONAHTZBIH-UHFFFAOYSA-N
MW186.19 g/mol
LogP2.20
Rot. Bonds1

About 3-ethynyl-1-methoxy-5-methyl-1λ5-phosphinane 1-oxide

3-ethynyl-1-methoxy-5-methyl-1λ5-phosphinane 1-oxide (PubChem CID 88889994) has the molecular formula C9H15O2P and a molecular weight of 186.19 g/mol. Its IUPAC name is 3-ethynyl-1-methoxy-5-methyl-1λ5-phosphinane 1-oxide.

Molecular Properties

Compound Name3-ethynyl-1-methoxy-5-methyl-1λ5-phosphinane 1-oxide
PubChem CID88889994
Molecular FormulaC9H15O2P
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Name3-ethynyl-1-methoxy-5-methyl-1λ5-phosphinane 1-oxide
SMILESC#CC1CC(C)CP(=O)(OC)C1
InChIInChI=1S/C9H15O2P/c1-4-9-5-8(2)6-12(10,7-9)11-3/h1,8-9H,5-7H2,2-3H3
InChIKeyXALAMONAHTZBIH-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
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'}

Analyze 3-ethynyl-1-methoxy-5-methyl-1λ5-phosphinane 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-methoxy-5-methyl-1λ5-phosphinane 1-oxide?
The IUPAC name of 3-ethynyl-1-methoxy-5-methyl-1λ5-phosphinane 1-oxide (CID 88889994) is 3-ethynyl-1-methoxy-5-methyl-1λ5-phosphinane 1-oxide.
What is the SMILES notation for 3-ethynyl-1-methoxy-5-methyl-1λ5-phosphinane 1-oxide?
The canonical SMILES for 3-ethynyl-1-methoxy-5-methyl-1λ5-phosphinane 1-oxide is C#CC1CC(C)CP(=O)(OC)C1.
What is the InChIKey of 3-ethynyl-1-methoxy-5-methyl-1λ5-phosphinane 1-oxide?
The InChIKey is XALAMONAHTZBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O2P/c1-4-9-5-8(2)6-12(10,7-9)11-3/h1,8-9H,5-7H2,2-3H3.
What are the key properties of 3-ethynyl-1-methoxy-5-methyl-1λ5-phosphinane 1-oxide?
3-ethynyl-1-methoxy-5-methyl-1λ5-phosphinane 1-oxide has a molecular weight of 186.19 g/mol, XLogP of 2.20, 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-5-methyl-1λ5-phosphinane 1-oxide is sourced from PubChem (CID 88889994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).