(2-propan-2-ylphenoxy)methyl dihydrogen phosphate

C10H15O5P — CID 141133004

IUPAC(2-propan-2-ylphenoxy)methyl dihydrogen phosphate
SMILESCC(C)c1ccccc1OCOP(=O)(O)O
InChIInChI=1S/C10H15O5P/c1-8(2)9-5-3-4-6-10(9)14-7-15-16(11,12)13/h3-6,8H,7H2,1-2H3,(H2,11,12,13)
InChIKeyIKIIRNUXUCJILW-UHFFFAOYSA-N
MW246.20 g/mol
LogP2.26
Rot. Bonds5

About (2-propan-2-ylphenoxy)methyl dihydrogen phosphate

(2-propan-2-ylphenoxy)methyl dihydrogen phosphate (PubChem CID 141133004) has the molecular formula C10H15O5P and a molecular weight of 246.20 g/mol. Its IUPAC name is (2-propan-2-ylphenoxy)methyl dihydrogen phosphate.

Molecular Properties

Compound Name(2-propan-2-ylphenoxy)methyl dihydrogen phosphate
PubChem CID141133004
Molecular FormulaC10H15O5P
Molecular Weight246.20 g/mol
Exact Mass246.07
IUPAC Name(2-propan-2-ylphenoxy)methyl dihydrogen phosphate
SMILESCC(C)c1ccccc1OCOP(=O)(O)O
InChIInChI=1S/C10H15O5P/c1-8(2)9-5-3-4-6-10(9)14-7-15-16(11,12)13/h3-6,8H,7H2,1-2H3,(H2,11,12,13)
InChIKeyIKIIRNUXUCJILW-UHFFFAOYSA-N
XLogP2.26
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyethoxymethoxy)-2-propan-2-ylbenzene
CID 57457861
N-propan-2-yl-2-(2-propan-2-ylphenoxy)acetamide
CID 19168088
[2-[2,6-di(propan-2-yl)phenoxy]-2-hydroxyethyl] dihydrogen phosphate
CID 69301225
1-(2-methylpropoxy)-2-propan-2-ylbenzene
CID 58901647
N'-[2-(2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 922574
1-N',5-N'-bis[2-(2-propan-2-ylphenoxy)acetyl]pentanedihydrazide
CID 3554714
1-phenyl-2-(2-propan-2-ylphenoxy)ethanone
CID 43413868
(2R)-1-(2-propan-2-ylphenoxy)propan-2-amine
CID 30814005
N-(1,3-dihydroxypropan-2-yl)-2-(2-propan-2-ylphenoxy)acetamide
CID 65315716
2-(2-propan-2-ylphenoxy)-N-[8-[[2-(2-propan-2-ylphenoxy)acetyl]amino]octyl]acetamide
CID 17233327
3-methyl-4-(2-propan-2-ylphenoxy)butanoic acid
CID 112508341
2,2-dimethyl-3-(2-propan-2-ylphenoxy)propanoic acid
CID 20986649

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-ylphenoxy)methyl dihydrogen phosphate?
The IUPAC name of (2-propan-2-ylphenoxy)methyl dihydrogen phosphate (CID 141133004) is (2-propan-2-ylphenoxy)methyl dihydrogen phosphate.
What is the SMILES notation for (2-propan-2-ylphenoxy)methyl dihydrogen phosphate?
The canonical SMILES for (2-propan-2-ylphenoxy)methyl dihydrogen phosphate is CC(C)c1ccccc1OCOP(=O)(O)O.
What is the InChIKey of (2-propan-2-ylphenoxy)methyl dihydrogen phosphate?
The InChIKey is IKIIRNUXUCJILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15O5P/c1-8(2)9-5-3-4-6-10(9)14-7-15-16(11,12)13/h3-6,8H,7H2,1-2H3,(H2,11,12,13).
What are the key properties of (2-propan-2-ylphenoxy)methyl dihydrogen phosphate?
(2-propan-2-ylphenoxy)methyl dihydrogen phosphate has a molecular weight of 246.20 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylphenoxy)methyl dihydrogen phosphate is sourced from PubChem (CID 141133004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).