1-dibutylphosphoryloxybutane

C12H27O2P — CID 10243127

IUPAC1-dibutylphosphoryloxybutane
SMILESCCCCOP(=O)(CCCC)CCCC
InChIInChI=1S/C12H27O2P/c1-4-7-10-14-15(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3
InChIKeyGXYBSEVPLCHEBL-UHFFFAOYSA-N
MW234.32 g/mol
LogP4.68
Rot. Bonds10

About 1-dibutylphosphoryloxybutane

1-dibutylphosphoryloxybutane (PubChem CID 10243127) has the molecular formula C12H27O2P and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-dibutylphosphoryloxybutane.

Molecular Properties

Compound Name1-dibutylphosphoryloxybutane
PubChem CID10243127
Molecular FormulaC12H27O2P
Molecular Weight234.32 g/mol
Exact Mass234.17
IUPAC Name1-dibutylphosphoryloxybutane
SMILESCCCCOP(=O)(CCCC)CCCC
InChIInChI=1S/C12H27O2P/c1-4-7-10-14-15(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3
InChIKeyGXYBSEVPLCHEBL-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
Dibutyl hydrogen phosphite
CID 6327349
Dibutyl butylphosphonate
CID 6539
Diamyl amylphosphonate
CID 80880
Dibutyl propylphosphonate
CID 99440
Phosphoric acid, butyl diethyl ester
CID 75956
Diethyl P-hexylphosphonate
CID 85311
Dibutyl methylphosphonate
CID 16994
Diethyl propylphosphonate
CID 140428
Diethyl (propan-2-yl)phosphonate
CID 586633
Diisopropyl isopropylphosphonate
CID 15592904
Butyl methylphosphinate
CID 10877172

Frequently Asked Questions

What is the IUPAC name of 1-dibutylphosphoryloxybutane?
The IUPAC name of 1-dibutylphosphoryloxybutane (CID 10243127) is 1-dibutylphosphoryloxybutane.
What is the SMILES notation for 1-dibutylphosphoryloxybutane?
The canonical SMILES for 1-dibutylphosphoryloxybutane is CCCCOP(=O)(CCCC)CCCC.
What is the InChIKey of 1-dibutylphosphoryloxybutane?
The InChIKey is GXYBSEVPLCHEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O2P/c1-4-7-10-14-15(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3.
What are the key properties of 1-dibutylphosphoryloxybutane?
1-dibutylphosphoryloxybutane has a molecular weight of 234.32 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dibutylphosphoryloxybutane is sourced from PubChem (CID 10243127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).