Monobutyl phosphate

C4H11O4P — CID 15389

IUPACbutyl dihydrogen phosphate
SMILESCCCCOP(=O)(O)O
InChIInChI=1S/C4H11O4P/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H2,5,6,7)
InChIKeyBNMJSBUIDQYHIN-UHFFFAOYSA-N
MW154.10 g/mol
LogP-0.30
Rot. Bonds4

About Monobutyl phosphate

Monobutyl phosphate (PubChem CID 15389) has the molecular formula C4H11O4P and a molecular weight of 154.10 g/mol. Its IUPAC name is butyl dihydrogen phosphate.

Molecular Properties

Compound NameMonobutyl phosphate
PubChem CID15389
Molecular FormulaC4H11O4P
Molecular Weight154.10 g/mol
Exact Mass154.04
IUPAC Namebutyl dihydrogen phosphate
SMILESCCCCOP(=O)(O)O
InChIInChI=1S/C4H11O4P/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H2,5,6,7)
InChIKeyBNMJSBUIDQYHIN-UHFFFAOYSA-N
XLogP-0.30
TPSA66.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity107

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.10
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tributyl Phosphate
CID 31357
Triethyl Phosphate
CID 6535
Diethyl phosphate
CID 654
Dibutyl phosphate
CID 7881
Phosphoric acid, monopropyl ester
CID 74188
Phosphoric acid, monopentyl ester
CID 61572
Diisopropyl phosphate
CID 74162
Dipropyl phosphate
CID 74544
Phosphoric acid, dipentyl ester
CID 76589
Hexyl dihydrogen phosphate
CID 19787
Phosphonic acid, monobutyl ester
CID 6327918
Phosphoric acid, butyl diethyl ester
CID 75956

Frequently Asked Questions

What is the IUPAC name of Monobutyl phosphate?
The IUPAC name of Monobutyl phosphate (CID 15389) is butyl dihydrogen phosphate.
What is the SMILES notation for Monobutyl phosphate?
The canonical SMILES for Monobutyl phosphate is CCCCOP(=O)(O)O.
What is the InChIKey of Monobutyl phosphate?
The InChIKey is BNMJSBUIDQYHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11O4P/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H2,5,6,7).
What are the key properties of Monobutyl phosphate?
Monobutyl phosphate has a molecular weight of 154.10 g/mol, XLogP of -0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Monobutyl phosphate is sourced from PubChem (CID 15389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).