2,2-dimethylpropyl dihydrogen phosphate

C5H13O4P — CID 10012288

IUPAC2,2-dimethylpropyl dihydrogen phosphate
SMILESCC(C)(C)COP(=O)(O)O
InChIInChI=1S/C5H13O4P/c1-5(2,3)4-9-10(6,7)8/h4H2,1-3H3,(H2,6,7,8)
InChIKeyANUKUXHGGBMTJS-UHFFFAOYSA-N
MW168.13 g/mol
LogP1.14
Rot. Bonds2

About 2,2-dimethylpropyl dihydrogen phosphate

2,2-dimethylpropyl dihydrogen phosphate (PubChem CID 10012288) has the molecular formula C5H13O4P and a molecular weight of 168.13 g/mol. Its IUPAC name is 2,2-dimethylpropyl dihydrogen phosphate.

Molecular Properties

Compound Name2,2-dimethylpropyl dihydrogen phosphate
PubChem CID10012288
Molecular FormulaC5H13O4P
Molecular Weight168.13 g/mol
Exact Mass168.06
IUPAC Name2,2-dimethylpropyl dihydrogen phosphate
SMILESCC(C)(C)COP(=O)(O)O
InChIInChI=1S/C5H13O4P/c1-5(2,3)4-9-10(6,7)8/h4H2,1-3H3,(H2,6,7,8)
InChIKeyANUKUXHGGBMTJS-UHFFFAOYSA-N
XLogP1.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.13
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Diethyl phosphate
CID 654
Phosphoric acid, monopropyl ester
CID 74188
Diisopropyl phosphate
CID 74162
Monobutyl phosphate
CID 15389
Dipropyl phosphate
CID 74544
2-Methylpropyl dihydrogen phosphate
CID 75574
2-Methylpropyl Hydrogen (R)-Methylphosphonate
CID 15764431
1-Butanol, 3-methyl-, 1-(dihydrogen phosphate)
CID 75573
2-Hydroxy-5,5-dimethyl-1,3,2lambda5-dioxaphosphinan-2-one
CID 285304
Diisobutyl hydrogen phosphate
CID 80550
Acid butyl phosphate
CID 22600852
Phosphoric acid, monobutyl ester, potassium salt (1:1)
CID 23672342

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl dihydrogen phosphate?
The IUPAC name of 2,2-dimethylpropyl dihydrogen phosphate (CID 10012288) is 2,2-dimethylpropyl dihydrogen phosphate.
What is the SMILES notation for 2,2-dimethylpropyl dihydrogen phosphate?
The canonical SMILES for 2,2-dimethylpropyl dihydrogen phosphate is CC(C)(C)COP(=O)(O)O.
What is the InChIKey of 2,2-dimethylpropyl dihydrogen phosphate?
The InChIKey is ANUKUXHGGBMTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13O4P/c1-5(2,3)4-9-10(6,7)8/h4H2,1-3H3,(H2,6,7,8).
What are the key properties of 2,2-dimethylpropyl dihydrogen phosphate?
2,2-dimethylpropyl dihydrogen phosphate has a molecular weight of 168.13 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl dihydrogen phosphate is sourced from PubChem (CID 10012288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).