6-ethynyl-2-methoxy-5,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide

C9H15O3P — CID 88889665

IUPAC6-ethynyl-2-methoxy-5,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide
SMILESC#CC1OP(=O)(OC)CCC1(C)C
InChIInChI=1S/C9H15O3P/c1-5-8-9(2,3)6-7-13(10,11-4)12-8/h1,8H,6-7H2,2-4H3
InChIKeyKXUGVLVCWDGDJS-UHFFFAOYSA-N
MW202.19 g/mol
LogP2.27
Rot. Bonds1

About 6-ethynyl-2-methoxy-5,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide

6-ethynyl-2-methoxy-5,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide (PubChem CID 88889665) has the molecular formula C9H15O3P and a molecular weight of 202.19 g/mol. Its IUPAC name is 6-ethynyl-2-methoxy-5,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide.

Molecular Properties

Compound Name6-ethynyl-2-methoxy-5,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide
PubChem CID88889665
Molecular FormulaC9H15O3P
Molecular Weight202.19 g/mol
Exact Mass202.08
IUPAC Name6-ethynyl-2-methoxy-5,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide
SMILESC#CC1OP(=O)(OC)CCC1(C)C
InChIInChI=1S/C9H15O3P/c1-5-8-9(2,3)6-7-13(10,11-4)12-8/h1,8H,6-7H2,2-4H3
InChIKeyKXUGVLVCWDGDJS-UHFFFAOYSA-N
XLogP2.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 52.27
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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Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-2-methoxy-5,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide?
The IUPAC name of 6-ethynyl-2-methoxy-5,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide (CID 88889665) is 6-ethynyl-2-methoxy-5,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide.
What is the SMILES notation for 6-ethynyl-2-methoxy-5,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide?
The canonical SMILES for 6-ethynyl-2-methoxy-5,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide is C#CC1OP(=O)(OC)CCC1(C)C.
What is the InChIKey of 6-ethynyl-2-methoxy-5,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide?
The InChIKey is KXUGVLVCWDGDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O3P/c1-5-8-9(2,3)6-7-13(10,11-4)12-8/h1,8H,6-7H2,2-4H3.
What are the key properties of 6-ethynyl-2-methoxy-5,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide?
6-ethynyl-2-methoxy-5,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide has a molecular weight of 202.19 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-2-methoxy-5,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide is sourced from PubChem (CID 88889665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).