butyl phosphono hydrogen phosphate

C4H12O7P2 — CID 22278195

IUPACbutyl phosphono hydrogen phosphate
SMILESCCCCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C4H12O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h2-4H2,1H3,(H,8,9)(H2,5,6,7)
InChIKeyVERZAHGVEDNDSE-UHFFFAOYSA-N
MW234.08 g/mol
LogP1.01
Rot. Bonds6

About butyl phosphono hydrogen phosphate

butyl phosphono hydrogen phosphate (PubChem CID 22278195) has the molecular formula C4H12O7P2 and a molecular weight of 234.08 g/mol. Its IUPAC name is butyl phosphono hydrogen phosphate.

Molecular Properties

Compound Namebutyl phosphono hydrogen phosphate
PubChem CID22278195
Molecular FormulaC4H12O7P2
Molecular Weight234.08 g/mol
Exact Mass234.01
IUPAC Namebutyl phosphono hydrogen phosphate
SMILESCCCCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C4H12O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h2-4H2,1H3,(H,8,9)(H2,5,6,7)
InChIKeyVERZAHGVEDNDSE-UHFFFAOYSA-N
XLogP1.01
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl phosphono 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

[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139957070
dibutyl hydrogen phosphate
CID 158586372
ethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium
CID 87947601
lithium;dibutyl hydrogen phosphate;hydride
CID 174759631
6-hydroxyheptadecyl phosphono hydrogen phosphate
CID 57070151
butyl heptyl hydrogen phosphate
CID 86151412
2,2-dibutoxyethyl phosphono hydrogen phosphate
CID 88674983
azane;butyl dihydrogen phosphate
CID 173333807
zinc bis([[butoxy(hydroxy)phosphoryl]oxy-sulfidophosphinothioyl] butyl hydrogen phosphate)
CID 87587439
decyl dodecyl hydrogen phosphate
CID 20810618
azane;butyl dihydrogen phosphate;hydrochloride
CID 146307960
hexyl nonyl hydrogen phosphate
CID 23169649

Frequently Asked Questions

What is the IUPAC name of butyl phosphono hydrogen phosphate?
The IUPAC name of butyl phosphono hydrogen phosphate (CID 22278195) is butyl phosphono hydrogen phosphate.
What is the SMILES notation for butyl phosphono hydrogen phosphate?
The canonical SMILES for butyl phosphono hydrogen phosphate is CCCCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of butyl phosphono hydrogen phosphate?
The InChIKey is VERZAHGVEDNDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h2-4H2,1H3,(H,8,9)(H2,5,6,7).
What are the key properties of butyl phosphono hydrogen phosphate?
butyl phosphono hydrogen phosphate has a molecular weight of 234.08 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl phosphono hydrogen phosphate is sourced from PubChem (CID 22278195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).