1-butyl-1-oxo-1λ5-phospholane-3,4-diol

C8H17O3P — CID 54154627

IUPAC1-butyl-1-oxo-1λ5-phospholane-3,4-diol
SMILESCCCCP1(=O)CC(O)C(O)C1
InChIInChI=1S/C8H17O3P/c1-2-3-4-12(11)5-7(9)8(10)6-12/h7-10H,2-6H2,1H3
InChIKeyOKEBGVHVPDDHOT-UHFFFAOYSA-N
MW192.19 g/mol
LogP0.88
Rot. Bonds3

About 1-butyl-1-oxo-1λ5-phospholane-3,4-diol

1-butyl-1-oxo-1λ5-phospholane-3,4-diol (PubChem CID 54154627) has the molecular formula C8H17O3P and a molecular weight of 192.19 g/mol. Its IUPAC name is 1-butyl-1-oxo-1λ5-phospholane-3,4-diol.

Molecular Properties

Compound Name1-butyl-1-oxo-1λ5-phospholane-3,4-diol
PubChem CID54154627
Molecular FormulaC8H17O3P
Molecular Weight192.19 g/mol
Exact Mass192.09
IUPAC Name1-butyl-1-oxo-1λ5-phospholane-3,4-diol
SMILESCCCCP1(=O)CC(O)C(O)C1
InChIInChI=1S/C8H17O3P/c1-2-3-4-12(11)5-7(9)8(10)6-12/h7-10H,2-6H2,1H3
InChIKeyOKEBGVHVPDDHOT-UHFFFAOYSA-N
XLogP0.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-butyl-1-oxo-1λ5-phospholane-3,4-diol 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 1-butyl-1-oxo-1λ5-phospholane-3,4-diol?
The IUPAC name of 1-butyl-1-oxo-1λ5-phospholane-3,4-diol (CID 54154627) is 1-butyl-1-oxo-1λ5-phospholane-3,4-diol.
What is the SMILES notation for 1-butyl-1-oxo-1λ5-phospholane-3,4-diol?
The canonical SMILES for 1-butyl-1-oxo-1λ5-phospholane-3,4-diol is CCCCP1(=O)CC(O)C(O)C1.
What is the InChIKey of 1-butyl-1-oxo-1λ5-phospholane-3,4-diol?
The InChIKey is OKEBGVHVPDDHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O3P/c1-2-3-4-12(11)5-7(9)8(10)6-12/h7-10H,2-6H2,1H3.
What are the key properties of 1-butyl-1-oxo-1λ5-phospholane-3,4-diol?
1-butyl-1-oxo-1λ5-phospholane-3,4-diol has a molecular weight of 192.19 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-oxo-1λ5-phospholane-3,4-diol is sourced from PubChem (CID 54154627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).