dibutyl hydrogen phosphate

C32H76O16P4 — CID 158586372

IUPACdibutyl hydrogen phosphate
SMILESCCCCOP(=O)(O)OCCCC.CCCCOP(=O)(O)OCCCC.CCCCOP(=O)(O)OCCCC.CCCCOP(=O)(O)OCCCC
InChIInChI=1S/4C8H19O4P/c4*1-3-5-7-11-13(9,10)12-8-6-4-2/h4*3-8H2,1-2H3,(H,9,10)
InChIKeyHTWKFKGVYFKEOT-UHFFFAOYSA-N
MW840.84 g/mol
LogP10.88
Rot. Bonds32

About dibutyl hydrogen phosphate

dibutyl hydrogen phosphate (PubChem CID 158586372) has the molecular formula C32H76O16P4 and a molecular weight of 840.84 g/mol. Its IUPAC name is dibutyl hydrogen phosphate.

Molecular Properties

Compound Namedibutyl hydrogen phosphate
PubChem CID158586372
Molecular FormulaC32H76O16P4
Molecular Weight840.84 g/mol
Exact Mass840.41
IUPAC Namedibutyl hydrogen phosphate
SMILESCCCCOP(=O)(O)OCCCC.CCCCOP(=O)(O)OCCCC.CCCCOP(=O)(O)OCCCC.CCCCOP(=O)(O)OCCCC
InChIInChI=1S/4C8H19O4P/c4*1-3-5-7-11-13(9,10)12-8-6-4-2/h4*3-8H2,1-2H3,(H,9,10)
InChIKeyHTWKFKGVYFKEOT-UHFFFAOYSA-N
XLogP10.88
TPSA223.04 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.84
LogP ≤ 510.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dibutyl hydrogen phosphate 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

lithium;dibutyl hydrogen phosphate;hydride
CID 174759631
butyl heptyl hydrogen phosphate
CID 86151412
hexyl nonyl hydrogen phosphate
CID 23169649
decyl dodecyl hydrogen phosphate
CID 20810618
hexadecyl hexyl hydrogen phosphate
CID 15132676
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
dibutyl hydrogen phosphate;tetrabutylazanium
CID 170920610
butyl phosphono hydrogen phosphate
CID 22278195
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019

Frequently Asked Questions

What is the IUPAC name of dibutyl hydrogen phosphate?
The IUPAC name of dibutyl hydrogen phosphate (CID 158586372) is dibutyl hydrogen phosphate.
What is the SMILES notation for dibutyl hydrogen phosphate?
The canonical SMILES for dibutyl hydrogen phosphate is CCCCOP(=O)(O)OCCCC.CCCCOP(=O)(O)OCCCC.CCCCOP(=O)(O)OCCCC.CCCCOP(=O)(O)OCCCC.
What is the InChIKey of dibutyl hydrogen phosphate?
The InChIKey is HTWKFKGVYFKEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/4C8H19O4P/c4*1-3-5-7-11-13(9,10)12-8-6-4-2/h4*3-8H2,1-2H3,(H,9,10).
What are the key properties of dibutyl hydrogen phosphate?
dibutyl hydrogen phosphate has a molecular weight of 840.84 g/mol, XLogP of 10.88, 32 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl hydrogen phosphate is sourced from PubChem (CID 158586372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).