3-ethyl-4-ethynyl-1-methyl-1λ5-phospholane 1-oxide

C9H15OP — CID 88890156

IUPAC3-ethyl-4-ethynyl-1-methyl-1λ5-phospholane 1-oxide
SMILESC#CC1CP(C)(=O)CC1CC
InChIInChI=1S/C9H15OP/c1-4-8-6-11(3,10)7-9(8)5-2/h1,8-9H,5-7H2,2-3H3
InChIKeyVMFYVRPWQASTIM-UHFFFAOYSA-N
MW170.19 g/mol
LogP2.27
Rot. Bonds1

About 3-ethyl-4-ethynyl-1-methyl-1λ5-phospholane 1-oxide

3-ethyl-4-ethynyl-1-methyl-1λ5-phospholane 1-oxide (PubChem CID 88890156) has the molecular formula C9H15OP and a molecular weight of 170.19 g/mol. Its IUPAC name is 3-ethyl-4-ethynyl-1-methyl-1λ5-phospholane 1-oxide.

Molecular Properties

Compound Name3-ethyl-4-ethynyl-1-methyl-1λ5-phospholane 1-oxide
PubChem CID88890156
Molecular FormulaC9H15OP
Molecular Weight170.19 g/mol
Exact Mass170.09
IUPAC Name3-ethyl-4-ethynyl-1-methyl-1λ5-phospholane 1-oxide
SMILESC#CC1CP(C)(=O)CC1CC
InChIInChI=1S/C9H15OP/c1-4-8-6-11(3,10)7-9(8)5-2/h1,8-9H,5-7H2,2-3H3
InChIKeyVMFYVRPWQASTIM-UHFFFAOYSA-N
XLogP2.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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'}

Analyze 3-ethyl-4-ethynyl-1-methyl-1λ5-phospholane 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

3-ethynyl-1-methyl-4-(trifluoromethyl)-1λ5-phospholane 1-oxide
CID 89442035
3-ethyl-4-ethynylcyclopentan-1-one
CID 88890154
4,5-diethynyl-1,2-dimethyl-1,2λ5-azaphospholidine 2-oxide
CID 88890084
3-ethynyl-1-methyl-1λ5-phospholane 1-oxide
CID 89445711
3,4-diethynyl-N,N-dimethyl-1-oxo-1λ5-phospholan-1-amine
CID 89446688
trans-(1R,2R)-1,2-diethylcyclobutane
CID 59110889
2-ethynylcyclopropan-1-amine
CID 131510180
3-ethynyl-1,5-dimethyl-2,3-dihydro-1λ5-phosphole 1-oxide
CID 88889870
3,4-diethyl-1,1-dipropylpyrrolidin-1-ium
CID 20730088
4,5-diethynyl-2-methyl-1,3,2λ5-dithiaphospholane 2-oxide
CID 89446623
2,3-diethyl-5-azoniaspiro[4.5]decane
CID 20676422
3-ethynyl-4-(fluoromethyl)thiolane 1,1-dioxide
CID 89449805

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-ethynyl-1-methyl-1λ5-phospholane 1-oxide?
The IUPAC name of 3-ethyl-4-ethynyl-1-methyl-1λ5-phospholane 1-oxide (CID 88890156) is 3-ethyl-4-ethynyl-1-methyl-1λ5-phospholane 1-oxide.
What is the SMILES notation for 3-ethyl-4-ethynyl-1-methyl-1λ5-phospholane 1-oxide?
The canonical SMILES for 3-ethyl-4-ethynyl-1-methyl-1λ5-phospholane 1-oxide is C#CC1CP(C)(=O)CC1CC.
What is the InChIKey of 3-ethyl-4-ethynyl-1-methyl-1λ5-phospholane 1-oxide?
The InChIKey is VMFYVRPWQASTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15OP/c1-4-8-6-11(3,10)7-9(8)5-2/h1,8-9H,5-7H2,2-3H3.
What are the key properties of 3-ethyl-4-ethynyl-1-methyl-1λ5-phospholane 1-oxide?
3-ethyl-4-ethynyl-1-methyl-1λ5-phospholane 1-oxide has a molecular weight of 170.19 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-ethynyl-1-methyl-1λ5-phospholane 1-oxide is sourced from PubChem (CID 88890156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).