4-ethynyl-1,3,3-trimethyl-1λ5-phosphinane 1-oxide

C10H17OP — CID 89446106

IUPAC4-ethynyl-1,3,3-trimethyl-1λ5-phosphinane 1-oxide
SMILESC#CC1CCP(C)(=O)CC1(C)C
InChIInChI=1S/C10H17OP/c1-5-9-6-7-12(4,11)8-10(9,2)3/h1,9H,6-8H2,2-4H3
InChIKeyLOJGZRRUNQODEP-UHFFFAOYSA-N
MW184.22 g/mol
LogP2.66
Rot. Bonds

About 4-ethynyl-1,3,3-trimethyl-1λ5-phosphinane 1-oxide

4-ethynyl-1,3,3-trimethyl-1λ5-phosphinane 1-oxide (PubChem CID 89446106) has the molecular formula C10H17OP and a molecular weight of 184.22 g/mol. Its IUPAC name is 4-ethynyl-1,3,3-trimethyl-1λ5-phosphinane 1-oxide.

Molecular Properties

Compound Name4-ethynyl-1,3,3-trimethyl-1λ5-phosphinane 1-oxide
PubChem CID89446106
Molecular FormulaC10H17OP
Molecular Weight184.22 g/mol
Exact Mass184.10
IUPAC Name4-ethynyl-1,3,3-trimethyl-1λ5-phosphinane 1-oxide
SMILESC#CC1CCP(C)(=O)CC1(C)C
InChIInChI=1S/C10H17OP/c1-5-9-6-7-12(4,11)8-10(9,2)3/h1,9H,6-8H2,2-4H3
InChIKeyLOJGZRRUNQODEP-UHFFFAOYSA-N
XLogP2.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 52.66
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 4-ethynyl-1,3,3-trimethyl-1λ5-phosphinane 1-oxide?
The IUPAC name of 4-ethynyl-1,3,3-trimethyl-1λ5-phosphinane 1-oxide (CID 89446106) is 4-ethynyl-1,3,3-trimethyl-1λ5-phosphinane 1-oxide.
What is the SMILES notation for 4-ethynyl-1,3,3-trimethyl-1λ5-phosphinane 1-oxide?
The canonical SMILES for 4-ethynyl-1,3,3-trimethyl-1λ5-phosphinane 1-oxide is C#CC1CCP(C)(=O)CC1(C)C.
What is the InChIKey of 4-ethynyl-1,3,3-trimethyl-1λ5-phosphinane 1-oxide?
The InChIKey is LOJGZRRUNQODEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17OP/c1-5-9-6-7-12(4,11)8-10(9,2)3/h1,9H,6-8H2,2-4H3.
What are the key properties of 4-ethynyl-1,3,3-trimethyl-1λ5-phosphinane 1-oxide?
4-ethynyl-1,3,3-trimethyl-1λ5-phosphinane 1-oxide has a molecular weight of 184.22 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1,3,3-trimethyl-1λ5-phosphinane 1-oxide is sourced from PubChem (CID 89446106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).