1-diethylphosphoryloxybutane

C8H19O2P — CID 23081813

IUPAC1-diethylphosphoryloxybutane
SMILESCCCCOP(=O)(CC)CC
InChIInChI=1S/C8H19O2P/c1-4-7-8-10-11(9,5-2)6-3/h4-8H2,1-3H3
InChIKeyHYTTUHNQJJPDHG-UHFFFAOYSA-N
MW178.21 g/mol
LogP3.12
Rot. Bonds6

About 1-diethylphosphoryloxybutane

1-diethylphosphoryloxybutane (PubChem CID 23081813) has the molecular formula C8H19O2P and a molecular weight of 178.21 g/mol. Its IUPAC name is 1-diethylphosphoryloxybutane.

Molecular Properties

Compound Name1-diethylphosphoryloxybutane
PubChem CID23081813
Molecular FormulaC8H19O2P
Molecular Weight178.21 g/mol
Exact Mass178.11
IUPAC Name1-diethylphosphoryloxybutane
SMILESCCCCOP(=O)(CC)CC
InChIInChI=1S/C8H19O2P/c1-4-7-8-10-11(9,5-2)6-3/h4-8H2,1-3H3
InChIKeyHYTTUHNQJJPDHG-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of 1-diethylphosphoryloxybutane?
The IUPAC name of 1-diethylphosphoryloxybutane (CID 23081813) is 1-diethylphosphoryloxybutane.
What is the SMILES notation for 1-diethylphosphoryloxybutane?
The canonical SMILES for 1-diethylphosphoryloxybutane is CCCCOP(=O)(CC)CC.
What is the InChIKey of 1-diethylphosphoryloxybutane?
The InChIKey is HYTTUHNQJJPDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O2P/c1-4-7-8-10-11(9,5-2)6-3/h4-8H2,1-3H3.
What are the key properties of 1-diethylphosphoryloxybutane?
1-diethylphosphoryloxybutane has a molecular weight of 178.21 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethylphosphoryloxybutane is sourced from PubChem (CID 23081813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).