3,4-diethynyl-1-methyl-1λ5-phosphinane 1-oxide

C10H13OP — CID 89446745

IUPAC3,4-diethynyl-1-methyl-1λ5-phosphinane 1-oxide
SMILESC#CC1CCP(C)(=O)CC1C#C
InChIInChI=1S/C10H13OP/c1-4-9-6-7-12(3,11)8-10(9)5-2/h1-2,9-10H,6-8H2,3H3
InChIKeyKUHNDLZUGPRFSA-UHFFFAOYSA-N
MW180.19 g/mol
LogP1.88
Rot. Bonds

About 3,4-diethynyl-1-methyl-1λ5-phosphinane 1-oxide

3,4-diethynyl-1-methyl-1λ5-phosphinane 1-oxide (PubChem CID 89446745) has the molecular formula C10H13OP and a molecular weight of 180.19 g/mol. Its IUPAC name is 3,4-diethynyl-1-methyl-1λ5-phosphinane 1-oxide.

Molecular Properties

Compound Name3,4-diethynyl-1-methyl-1λ5-phosphinane 1-oxide
PubChem CID89446745
Molecular FormulaC10H13OP
Molecular Weight180.19 g/mol
Exact Mass180.07
IUPAC Name3,4-diethynyl-1-methyl-1λ5-phosphinane 1-oxide
SMILESC#CC1CCP(C)(=O)CC1C#C
InChIInChI=1S/C10H13OP/c1-4-9-6-7-12(3,11)8-10(9)5-2/h1-2,9-10H,6-8H2,3H3
InChIKeyKUHNDLZUGPRFSA-UHFFFAOYSA-N
XLogP1.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 51.88
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'}

Analyze 3,4-diethynyl-1-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

Related Compounds

4-Ethynyl-1,2,3-trimethyl-1lambda5-phospholane 1-oxide
CID 88889605
3-Ethynyl-1,4,4-trimethyl-1lambda5-phosphinane 1-oxide
CID 88889717
3-Ethynyl-1,5-dimethyl-1lambda5-phosphinane 1-oxide
CID 88889948
3-Ethynyl-1,4-dimethyl-1lambda5-phosphinane 1-oxide
CID 88889979
3-Ethyl-4-ethynyl-1-methyl-1lambda5-phospholane 1-oxide
CID 88890156
3-Ethynyl-1,2,4-trimethyl-1lambda5-phospholane 1-oxide
CID 89441912
3-Ethynyl-1,3,4-trimethyl-1lambda5-phosphinane 1-oxide
CID 89442050
3,4-Diethynyl-1-hydroxy-1lambda5-phosphinane 1-oxide
CID 89442127
(3S)-3-ethynyl-1,4-dimethyl-1lambda5-phosphinane 1-oxide
CID 89442186
3-Ethynyl-1-hydroxy-4,5-dimethyl-1lambda5-phosphinane 1-oxide
CID 89442195
3-Ethynyl-1-hydroxy-4-methyl-1lambda5-phosphinane 1-oxide
CID 89442212
3-Ethynyl-1-methyl-1lambda5-phosphinane 1-oxide
CID 89445834

Frequently Asked Questions

What is the IUPAC name of 3,4-diethynyl-1-methyl-1λ5-phosphinane 1-oxide?
The IUPAC name of 3,4-diethynyl-1-methyl-1λ5-phosphinane 1-oxide (CID 89446745) is 3,4-diethynyl-1-methyl-1λ5-phosphinane 1-oxide.
What is the SMILES notation for 3,4-diethynyl-1-methyl-1λ5-phosphinane 1-oxide?
The canonical SMILES for 3,4-diethynyl-1-methyl-1λ5-phosphinane 1-oxide is C#CC1CCP(C)(=O)CC1C#C.
What is the InChIKey of 3,4-diethynyl-1-methyl-1λ5-phosphinane 1-oxide?
The InChIKey is KUHNDLZUGPRFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13OP/c1-4-9-6-7-12(3,11)8-10(9)5-2/h1-2,9-10H,6-8H2,3H3.
What are the key properties of 3,4-diethynyl-1-methyl-1λ5-phosphinane 1-oxide?
3,4-diethynyl-1-methyl-1λ5-phosphinane 1-oxide has a molecular weight of 180.19 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethynyl-1-methyl-1λ5-phosphinane 1-oxide is sourced from PubChem (CID 89446745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).