1-butoxypropan-2-yl dihydrogen phosphate

C7H17O5P — CID 11063743

IUPAC1-butoxypropan-2-yl dihydrogen phosphate
SMILESCCCCOCC(C)OP(=O)(O)O
InChIInChI=1S/C7H17O5P/c1-3-4-5-11-6-7(2)12-13(8,9)10/h7H,3-6H2,1-2H3,(H2,8,9,10)
InChIKeyQZVSMGLOUARUSK-UHFFFAOYSA-N
MW212.18 g/mol
LogP1.30
Rot. Bonds7

About 1-butoxypropan-2-yl dihydrogen phosphate

1-butoxypropan-2-yl dihydrogen phosphate (PubChem CID 11063743) has the molecular formula C7H17O5P and a molecular weight of 212.18 g/mol. Its IUPAC name is 1-butoxypropan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name1-butoxypropan-2-yl dihydrogen phosphate
PubChem CID11063743
Molecular FormulaC7H17O5P
Molecular Weight212.18 g/mol
Exact Mass212.08
IUPAC Name1-butoxypropan-2-yl dihydrogen phosphate
SMILESCCCCOCC(C)OP(=O)(O)O
InChIInChI=1S/C7H17O5P/c1-3-4-5-11-6-7(2)12-13(8,9)10/h7H,3-6H2,1-2H3,(H2,8,9,10)
InChIKeyQZVSMGLOUARUSK-UHFFFAOYSA-N
XLogP1.30
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 51.30
H-Bond Donors ≤ 52
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 1-butoxypropan-2-yl dihydrogen phosphate?
The IUPAC name of 1-butoxypropan-2-yl dihydrogen phosphate (CID 11063743) is 1-butoxypropan-2-yl dihydrogen phosphate.
What is the SMILES notation for 1-butoxypropan-2-yl dihydrogen phosphate?
The canonical SMILES for 1-butoxypropan-2-yl dihydrogen phosphate is CCCCOCC(C)OP(=O)(O)O.
What is the InChIKey of 1-butoxypropan-2-yl dihydrogen phosphate?
The InChIKey is QZVSMGLOUARUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17O5P/c1-3-4-5-11-6-7(2)12-13(8,9)10/h7H,3-6H2,1-2H3,(H2,8,9,10).
What are the key properties of 1-butoxypropan-2-yl dihydrogen phosphate?
1-butoxypropan-2-yl dihydrogen phosphate has a molecular weight of 212.18 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxypropan-2-yl dihydrogen phosphate is sourced from PubChem (CID 11063743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).