dibutyl 4-hydroxybutyl phosphate

C12H27O5P — CID 14671140

IUPACdibutyl 4-hydroxybutyl phosphate
SMILESCCCCOP(=O)(OCCCC)OCCCCO
InChIInChI=1S/C12H27O5P/c1-3-5-10-15-18(14,16-11-6-4-2)17-12-8-7-9-13/h13H,3-12H2,1-2H3
InChIKeyGPZYWSLOBYLLQD-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.52
Rot. Bonds13

About dibutyl 4-hydroxybutyl phosphate

dibutyl 4-hydroxybutyl phosphate (PubChem CID 14671140) has the molecular formula C12H27O5P and a molecular weight of 282.32 g/mol. Its IUPAC name is dibutyl 4-hydroxybutyl phosphate.

Molecular Properties

Compound Namedibutyl 4-hydroxybutyl phosphate
PubChem CID14671140
Molecular FormulaC12H27O5P
Molecular Weight282.32 g/mol
Exact Mass282.16
IUPAC Namedibutyl 4-hydroxybutyl phosphate
SMILESCCCCOP(=O)(OCCCC)OCCCCO
InChIInChI=1S/C12H27O5P/c1-3-5-10-15-18(14,16-11-6-4-2)17-12-8-7-9-13/h13H,3-12H2,1-2H3
InChIKeyGPZYWSLOBYLLQD-UHFFFAOYSA-N
XLogP3.52
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dibutyl 4-hydroxybutyl phosphate 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 dibutyl 4-hydroxybutyl phosphate?
The IUPAC name of dibutyl 4-hydroxybutyl phosphate (CID 14671140) is dibutyl 4-hydroxybutyl phosphate.
What is the SMILES notation for dibutyl 4-hydroxybutyl phosphate?
The canonical SMILES for dibutyl 4-hydroxybutyl phosphate is CCCCOP(=O)(OCCCC)OCCCCO.
What is the InChIKey of dibutyl 4-hydroxybutyl phosphate?
The InChIKey is GPZYWSLOBYLLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O5P/c1-3-5-10-15-18(14,16-11-6-4-2)17-12-8-7-9-13/h13H,3-12H2,1-2H3.
What are the key properties of dibutyl 4-hydroxybutyl phosphate?
dibutyl 4-hydroxybutyl phosphate has a molecular weight of 282.32 g/mol, XLogP of 3.52, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 4-hydroxybutyl phosphate is sourced from PubChem (CID 14671140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).