4-ethynyl-1-methoxy-2-methyl-1λ5-phospholane 1-oxide

C8H13O2P — CID 89445907

IUPAC4-ethynyl-1-methoxy-2-methyl-1λ5-phospholane 1-oxide
SMILESC#CC1CC(C)P(=O)(OC)C1
InChIInChI=1S/C8H13O2P/c1-4-8-5-7(2)11(9,6-8)10-3/h1,7-8H,5-6H2,2-3H3
InChIKeyISLISIHKCZEUTH-UHFFFAOYSA-N
MW172.16 g/mol
LogP1.95
Rot. Bonds1

About 4-ethynyl-1-methoxy-2-methyl-1λ5-phospholane 1-oxide

4-ethynyl-1-methoxy-2-methyl-1λ5-phospholane 1-oxide (PubChem CID 89445907) has the molecular formula C8H13O2P and a molecular weight of 172.16 g/mol. Its IUPAC name is 4-ethynyl-1-methoxy-2-methyl-1λ5-phospholane 1-oxide.

Molecular Properties

Compound Name4-ethynyl-1-methoxy-2-methyl-1λ5-phospholane 1-oxide
PubChem CID89445907
Molecular FormulaC8H13O2P
Molecular Weight172.16 g/mol
Exact Mass172.07
IUPAC Name4-ethynyl-1-methoxy-2-methyl-1λ5-phospholane 1-oxide
SMILESC#CC1CC(C)P(=O)(OC)C1
InChIInChI=1S/C8H13O2P/c1-4-8-5-7(2)11(9,6-8)10-3/h1,7-8H,5-6H2,2-3H3
InChIKeyISLISIHKCZEUTH-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 51.95
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 4-ethynyl-1-methoxy-2-methyl-1λ5-phospholane 1-oxide?
The IUPAC name of 4-ethynyl-1-methoxy-2-methyl-1λ5-phospholane 1-oxide (CID 89445907) is 4-ethynyl-1-methoxy-2-methyl-1λ5-phospholane 1-oxide.
What is the SMILES notation for 4-ethynyl-1-methoxy-2-methyl-1λ5-phospholane 1-oxide?
The canonical SMILES for 4-ethynyl-1-methoxy-2-methyl-1λ5-phospholane 1-oxide is C#CC1CC(C)P(=O)(OC)C1.
What is the InChIKey of 4-ethynyl-1-methoxy-2-methyl-1λ5-phospholane 1-oxide?
The InChIKey is ISLISIHKCZEUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O2P/c1-4-8-5-7(2)11(9,6-8)10-3/h1,7-8H,5-6H2,2-3H3.
What are the key properties of 4-ethynyl-1-methoxy-2-methyl-1λ5-phospholane 1-oxide?
4-ethynyl-1-methoxy-2-methyl-1λ5-phospholane 1-oxide has a molecular weight of 172.16 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-methoxy-2-methyl-1λ5-phospholane 1-oxide is sourced from PubChem (CID 89445907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).