Dibutyl butylphosphonate

C12H27O3P — CID 6539

IUPAC1-[butoxy(butyl)phosphoryl]oxybutane
SMILESCCCCOP(=O)(CCCC)OCCCC
InChIInChI=1S/C12H27O3P/c1-4-7-10-14-16(13,12-9-6-3)15-11-8-5-2/h4-12H2,1-3H3
InChIKeyJPGXOMADPRULAC-UHFFFAOYSA-N
MW250.31 g/mol
LogP3.20
Rot. Bonds11

About Dibutyl butylphosphonate

Dibutyl butylphosphonate (PubChem CID 6539) has the molecular formula C12H27O3P and a molecular weight of 250.31 g/mol. Its IUPAC name is 1-[butoxy(butyl)phosphoryl]oxybutane.

Molecular Properties

Compound NameDibutyl butylphosphonate
PubChem CID6539
Molecular FormulaC12H27O3P
Molecular Weight250.31 g/mol
Exact Mass250.17
IUPAC Name1-[butoxy(butyl)phosphoryl]oxybutane
SMILESCCCCOP(=O)(CCCC)OCCCC
InChIInChI=1S/C12H27O3P/c1-4-7-10-14-16(13,12-9-6-3)15-11-8-5-2/h4-12H2,1-3H3
InChIKeyJPGXOMADPRULAC-UHFFFAOYSA-N
XLogP3.20
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity181

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
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 Dibutyl butylphosphonate?
The IUPAC name of Dibutyl butylphosphonate (CID 6539) is 1-[butoxy(butyl)phosphoryl]oxybutane.
What is the SMILES notation for Dibutyl butylphosphonate?
The canonical SMILES for Dibutyl butylphosphonate is CCCCOP(=O)(CCCC)OCCCC.
What is the InChIKey of Dibutyl butylphosphonate?
The InChIKey is JPGXOMADPRULAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O3P/c1-4-7-10-14-16(13,12-9-6-3)15-11-8-5-2/h4-12H2,1-3H3.
What are the key properties of Dibutyl butylphosphonate?
Dibutyl butylphosphonate has a molecular weight of 250.31 g/mol, XLogP of 3.20, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Dibutyl butylphosphonate is sourced from PubChem (CID 6539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).