1-dibutylphosphorylbutane

C12H27OP — CID 13138

IUPAC1-dibutylphosphorylbutane
SMILESCCCCP(=O)(CCCC)CCCC
InChIInChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3
InChIKeyMNZAKDODWSQONA-UHFFFAOYSA-N
MW218.32 g/mol
LogP4.75
Rot. Bonds9

About 1-dibutylphosphorylbutane

1-dibutylphosphorylbutane (PubChem CID 13138) has the molecular formula C12H27OP and a molecular weight of 218.32 g/mol. Its IUPAC name is 1-dibutylphosphorylbutane.

Molecular Properties

Compound Name1-dibutylphosphorylbutane
PubChem CID13138
Molecular FormulaC12H27OP
Molecular Weight218.32 g/mol
Exact Mass218.18
IUPAC Name1-dibutylphosphorylbutane
SMILESCCCCP(=O)(CCCC)CCCC
InChIInChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3
InChIKeyMNZAKDODWSQONA-UHFFFAOYSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dibutylphosphorylbutane?
The IUPAC name of 1-dibutylphosphorylbutane (CID 13138) is 1-dibutylphosphorylbutane.
What is the SMILES notation for 1-dibutylphosphorylbutane?
The canonical SMILES for 1-dibutylphosphorylbutane is CCCCP(=O)(CCCC)CCCC.
What is the InChIKey of 1-dibutylphosphorylbutane?
The InChIKey is MNZAKDODWSQONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3.
What are the key properties of 1-dibutylphosphorylbutane?
1-dibutylphosphorylbutane has a molecular weight of 218.32 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dibutylphosphorylbutane is sourced from PubChem (CID 13138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).