propyl 5-iodophosphanyloxypent-2-ynoate

C8H12IO3P — CID 162431759

IUPACpropyl 5-iodophosphanyloxypent-2-ynoate
SMILESCCCOC(=O)C#CCCOPI
InChIInChI=1S/C8H12IO3P/c1-2-6-11-8(10)5-3-4-7-12-13-9/h13H,2,4,6-7H2,1H3
InChIKeyFICCOVXYUUPHFA-UHFFFAOYSA-N
MW314.06 g/mol
LogP2.29
Rot. Bonds5

About propyl 5-iodophosphanyloxypent-2-ynoate

propyl 5-iodophosphanyloxypent-2-ynoate (PubChem CID 162431759) has the molecular formula C8H12IO3P and a molecular weight of 314.06 g/mol. Its IUPAC name is propyl 5-iodophosphanyloxypent-2-ynoate.

Molecular Properties

Compound Namepropyl 5-iodophosphanyloxypent-2-ynoate
PubChem CID162431759
Molecular FormulaC8H12IO3P
Molecular Weight314.06 g/mol
Exact Mass313.96
IUPAC Namepropyl 5-iodophosphanyloxypent-2-ynoate
SMILESCCCOC(=O)C#CCCOPI
InChIInChI=1S/C8H12IO3P/c1-2-6-11-8(10)5-3-4-7-12-13-9/h13H,2,4,6-7H2,1H3
InChIKeyFICCOVXYUUPHFA-UHFFFAOYSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.06
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze propyl 5-iodophosphanyloxypent-2-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 5-iodophosphanyloxypent-2-ynoate?
The IUPAC name of propyl 5-iodophosphanyloxypent-2-ynoate (CID 162431759) is propyl 5-iodophosphanyloxypent-2-ynoate.
What is the SMILES notation for propyl 5-iodophosphanyloxypent-2-ynoate?
The canonical SMILES for propyl 5-iodophosphanyloxypent-2-ynoate is CCCOC(=O)C#CCCOPI.
What is the InChIKey of propyl 5-iodophosphanyloxypent-2-ynoate?
The InChIKey is FICCOVXYUUPHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IO3P/c1-2-6-11-8(10)5-3-4-7-12-13-9/h13H,2,4,6-7H2,1H3.
What are the key properties of propyl 5-iodophosphanyloxypent-2-ynoate?
propyl 5-iodophosphanyloxypent-2-ynoate has a molecular weight of 314.06 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-iodophosphanyloxypent-2-ynoate is sourced from PubChem (CID 162431759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).