butyl hydrogen phosphate

C4H10O4P- — CID 22600852

IUPACbutyl hydrogen phosphate
SMILESCCCCOP(=O)([O-])O
InChIInChI=1S/C4H11O4P/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H2,5,6,7)/p-1
InChIKeyBNMJSBUIDQYHIN-UHFFFAOYSA-M
MW153.09 g/mol
LogP0.26
Rot. Bonds4

About butyl hydrogen phosphate

butyl hydrogen phosphate (PubChem CID 22600852) has the molecular formula C4H10O4P- and a molecular weight of 153.09 g/mol. Its IUPAC name is butyl hydrogen phosphate.

Molecular Properties

Compound Namebutyl hydrogen phosphate
PubChem CID22600852
Molecular FormulaC4H10O4P-
Molecular Weight153.09 g/mol
Exact Mass153.03
IUPAC Namebutyl hydrogen phosphate
SMILESCCCCOP(=O)([O-])O
InChIInChI=1S/C4H11O4P/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H2,5,6,7)/p-1
InChIKeyBNMJSBUIDQYHIN-UHFFFAOYSA-M
XLogP0.26
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.09
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl hydrogen phosphate?
The IUPAC name of butyl hydrogen phosphate (CID 22600852) is butyl hydrogen phosphate.
What is the SMILES notation for butyl hydrogen phosphate?
The canonical SMILES for butyl hydrogen phosphate is CCCCOP(=O)([O-])O.
What is the InChIKey of butyl hydrogen phosphate?
The InChIKey is BNMJSBUIDQYHIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H11O4P/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H2,5,6,7)/p-1.
What are the key properties of butyl hydrogen phosphate?
butyl hydrogen phosphate has a molecular weight of 153.09 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl hydrogen phosphate is sourced from PubChem (CID 22600852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).