[1-(3-hydroxy-2,2-dimethylpropoxy)-2-methylpropan-2-yl] dihydrogen phosphate

C9H21O6P — CID 89018980

IUPAC[1-(3-hydroxy-2,2-dimethylpropoxy)-2-methylpropan-2-yl] dihydrogen phosphate
SMILESCC(C)(CO)COCC(C)(C)OP(=O)(O)O
InChIInChI=1S/C9H21O6P/c1-8(2,5-10)6-14-7-9(3,4)15-16(11,12)13/h10H,5-7H2,1-4H3,(H2,11,12,13)
InChIKeyZFBKOVDXGTWVRJ-UHFFFAOYSA-N
MW256.23 g/mol
LogP0.91
Rot. Bonds7

About [1-(3-hydroxy-2,2-dimethylpropoxy)-2-methylpropan-2-yl] dihydrogen phosphate

[1-(3-hydroxy-2,2-dimethylpropoxy)-2-methylpropan-2-yl] dihydrogen phosphate (PubChem CID 89018980) has the molecular formula C9H21O6P and a molecular weight of 256.23 g/mol. Its IUPAC name is [1-(3-hydroxy-2,2-dimethylpropoxy)-2-methylpropan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-(3-hydroxy-2,2-dimethylpropoxy)-2-methylpropan-2-yl] dihydrogen phosphate
PubChem CID89018980
Molecular FormulaC9H21O6P
Molecular Weight256.23 g/mol
Exact Mass256.11
IUPAC Name[1-(3-hydroxy-2,2-dimethylpropoxy)-2-methylpropan-2-yl] dihydrogen phosphate
SMILESCC(C)(CO)COCC(C)(C)OP(=O)(O)O
InChIInChI=1S/C9H21O6P/c1-8(2,5-10)6-14-7-9(3,4)15-16(11,12)13/h10H,5-7H2,1-4H3,(H2,11,12,13)
InChIKeyZFBKOVDXGTWVRJ-UHFFFAOYSA-N
XLogP0.91
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-hydroxy-2,2-dimethylpropoxy)-2-methylpropan-2-yl] dihydrogen phosphate?
The IUPAC name of [1-(3-hydroxy-2,2-dimethylpropoxy)-2-methylpropan-2-yl] dihydrogen phosphate (CID 89018980) is [1-(3-hydroxy-2,2-dimethylpropoxy)-2-methylpropan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [1-(3-hydroxy-2,2-dimethylpropoxy)-2-methylpropan-2-yl] dihydrogen phosphate?
The canonical SMILES for [1-(3-hydroxy-2,2-dimethylpropoxy)-2-methylpropan-2-yl] dihydrogen phosphate is CC(C)(CO)COCC(C)(C)OP(=O)(O)O.
What is the InChIKey of [1-(3-hydroxy-2,2-dimethylpropoxy)-2-methylpropan-2-yl] dihydrogen phosphate?
The InChIKey is ZFBKOVDXGTWVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O6P/c1-8(2,5-10)6-14-7-9(3,4)15-16(11,12)13/h10H,5-7H2,1-4H3,(H2,11,12,13).
What are the key properties of [1-(3-hydroxy-2,2-dimethylpropoxy)-2-methylpropan-2-yl] dihydrogen phosphate?
[1-(3-hydroxy-2,2-dimethylpropoxy)-2-methylpropan-2-yl] dihydrogen phosphate has a molecular weight of 256.23 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-hydroxy-2,2-dimethylpropoxy)-2-methylpropan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 89018980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).