3-ethynyl-1,2,4-trimethyl-1λ5-phospholane 1-oxide

C9H15OP — CID 89441912

IUPAC3-ethynyl-1,2,4-trimethyl-1λ5-phospholane 1-oxide
SMILESC#CC1C(C)CP(C)(=O)C1C
InChIInChI=1S/C9H15OP/c1-5-9-7(2)6-11(4,10)8(9)3/h1,7-9H,6H2,2-4H3
InChIKeyXRCZJOQJKMPTAQ-UHFFFAOYSA-N
MW170.19 g/mol
LogP2.27
Rot. Bonds

About 3-ethynyl-1,2,4-trimethyl-1λ5-phospholane 1-oxide

3-ethynyl-1,2,4-trimethyl-1λ5-phospholane 1-oxide (PubChem CID 89441912) has the molecular formula C9H15OP and a molecular weight of 170.19 g/mol. Its IUPAC name is 3-ethynyl-1,2,4-trimethyl-1λ5-phospholane 1-oxide.

Molecular Properties

Compound Name3-ethynyl-1,2,4-trimethyl-1λ5-phospholane 1-oxide
PubChem CID89441912
Molecular FormulaC9H15OP
Molecular Weight170.19 g/mol
Exact Mass170.09
IUPAC Name3-ethynyl-1,2,4-trimethyl-1λ5-phospholane 1-oxide
SMILESC#CC1C(C)CP(C)(=O)C1C
InChIInChI=1S/C9H15OP/c1-5-9-7(2)6-11(4,10)8(9)3/h1,7-9H,6H2,2-4H3
InChIKeyXRCZJOQJKMPTAQ-UHFFFAOYSA-N
XLogP2.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-1,2,4-trimethyl-1λ5-phospholane 1-oxide?
The IUPAC name of 3-ethynyl-1,2,4-trimethyl-1λ5-phospholane 1-oxide (CID 89441912) is 3-ethynyl-1,2,4-trimethyl-1λ5-phospholane 1-oxide.
What is the SMILES notation for 3-ethynyl-1,2,4-trimethyl-1λ5-phospholane 1-oxide?
The canonical SMILES for 3-ethynyl-1,2,4-trimethyl-1λ5-phospholane 1-oxide is C#CC1C(C)CP(C)(=O)C1C.
What is the InChIKey of 3-ethynyl-1,2,4-trimethyl-1λ5-phospholane 1-oxide?
The InChIKey is XRCZJOQJKMPTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15OP/c1-5-9-7(2)6-11(4,10)8(9)3/h1,7-9H,6H2,2-4H3.
What are the key properties of 3-ethynyl-1,2,4-trimethyl-1λ5-phospholane 1-oxide?
3-ethynyl-1,2,4-trimethyl-1λ5-phospholane 1-oxide has a molecular weight of 170.19 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1,2,4-trimethyl-1λ5-phospholane 1-oxide is sourced from PubChem (CID 89441912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).