1-(1-propoxypropan-2-yloxy)propan-2-yl dihydrogen phosphate

C9H21O6P — CID 139834702

IUPAC1-(1-propoxypropan-2-yloxy)propan-2-yl dihydrogen phosphate
SMILESCCCOCC(C)OCC(C)OP(=O)(O)O
InChIInChI=1S/C9H21O6P/c1-4-5-13-6-8(2)14-7-9(3)15-16(10,11)12/h8-9H,4-7H2,1-3H3,(H2,10,11,12)
InChIKeyLNUZWMVNMXPJPT-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.32
Rot. Bonds9

About 1-(1-propoxypropan-2-yloxy)propan-2-yl dihydrogen phosphate

1-(1-propoxypropan-2-yloxy)propan-2-yl dihydrogen phosphate (PubChem CID 139834702) has the molecular formula C9H21O6P and a molecular weight of 256.23 g/mol. Its IUPAC name is 1-(1-propoxypropan-2-yloxy)propan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name1-(1-propoxypropan-2-yloxy)propan-2-yl dihydrogen phosphate
PubChem CID139834702
Molecular FormulaC9H21O6P
Molecular Weight256.23 g/mol
Exact Mass256.11
IUPAC Name1-(1-propoxypropan-2-yloxy)propan-2-yl dihydrogen phosphate
SMILESCCCOCC(C)OCC(C)OP(=O)(O)O
InChIInChI=1S/C9H21O6P/c1-4-5-13-6-8(2)14-7-9(3)15-16(10,11)12/h8-9H,4-7H2,1-3H3,(H2,10,11,12)
InChIKeyLNUZWMVNMXPJPT-UHFFFAOYSA-N
XLogP1.32
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethoxypropan-2-yl dihydrogen phosphate
CID 139431125
2-(1-propoxypropan-2-yloxy)ethanol
CID 59676189
1-[1-(1-propoxypropan-2-yloxy)propan-2-yloxy]hexane
CID 57074955
1-(1-propoxypropan-2-yloxy)propan-2-yl prop-2-enoate
CID 20554752
2-propoxy-1-[2-(2-propoxypropoxy)ethoxy]propane
CID 87065837
1-(1-propoxypropan-2-yloxy)pentane
CID 154093458
3-oxo-N-[1-(1-propoxypropan-2-yloxy)propan-2-yl]butanamide
CID 158039615
5-propyloctan-2-yl dihydrogen phosphate
CID 87908969
(2-hydroxy-3-propoxypropyl)phosphonic acid
CID 174615667
2,2,4-trimethyl-4-[1-(1-propoxypropan-2-yloxy)propan-2-yloxy]pentane
CID 164583763
1-(2-dichlorophosphoryloxypropoxy)butane
CID 101148604
2-phosphonooxypropyl 2-methylbutanoate
CID 170143581

Frequently Asked Questions

What is the IUPAC name of 1-(1-propoxypropan-2-yloxy)propan-2-yl dihydrogen phosphate?
The IUPAC name of 1-(1-propoxypropan-2-yloxy)propan-2-yl dihydrogen phosphate (CID 139834702) is 1-(1-propoxypropan-2-yloxy)propan-2-yl dihydrogen phosphate.
What is the SMILES notation for 1-(1-propoxypropan-2-yloxy)propan-2-yl dihydrogen phosphate?
The canonical SMILES for 1-(1-propoxypropan-2-yloxy)propan-2-yl dihydrogen phosphate is CCCOCC(C)OCC(C)OP(=O)(O)O.
What is the InChIKey of 1-(1-propoxypropan-2-yloxy)propan-2-yl dihydrogen phosphate?
The InChIKey is LNUZWMVNMXPJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O6P/c1-4-5-13-6-8(2)14-7-9(3)15-16(10,11)12/h8-9H,4-7H2,1-3H3,(H2,10,11,12).
What are the key properties of 1-(1-propoxypropan-2-yloxy)propan-2-yl dihydrogen phosphate?
1-(1-propoxypropan-2-yloxy)propan-2-yl dihydrogen phosphate has a molecular weight of 256.23 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propoxypropan-2-yloxy)propan-2-yl dihydrogen phosphate is sourced from PubChem (CID 139834702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).