[2-[2,6-di(propan-2-yl)phenoxy]-2-hydroxyethyl] dihydrogen phosphate

C14H23O6P — CID 69301225

IUPAC[2-[2,6-di(propan-2-yl)phenoxy]-2-hydroxyethyl] dihydrogen phosphate
SMILESCC(C)c1cccc(C(C)C)c1OC(O)COP(=O)(O)O
InChIInChI=1S/C14H23O6P/c1-9(2)11-6-5-7-12(10(3)4)14(11)20-13(15)8-19-21(16,17)18/h5-7,9-10,13,15H,8H2,1-4H3,(H2,16,17,18)
InChIKeyHGWHJZJQVSGLKI-UHFFFAOYSA-N
MW318.31 g/mol
LogP2.74
Rot. Bonds7

About [2-[2,6-di(propan-2-yl)phenoxy]-2-hydroxyethyl] dihydrogen phosphate

[2-[2,6-di(propan-2-yl)phenoxy]-2-hydroxyethyl] dihydrogen phosphate (PubChem CID 69301225) has the molecular formula C14H23O6P and a molecular weight of 318.31 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)phenoxy]-2-hydroxyethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)phenoxy]-2-hydroxyethyl] dihydrogen phosphate
PubChem CID69301225
Molecular FormulaC14H23O6P
Molecular Weight318.31 g/mol
Exact Mass318.12
IUPAC Name[2-[2,6-di(propan-2-yl)phenoxy]-2-hydroxyethyl] dihydrogen phosphate
SMILESCC(C)c1cccc(C(C)C)c1OC(O)COP(=O)(O)O
InChIInChI=1S/C14H23O6P/c1-9(2)11-6-5-7-12(10(3)4)14(11)20-13(15)8-19-21(16,17)18/h5-7,9-10,13,15H,8H2,1-4H3,(H2,16,17,18)
InChIKeyHGWHJZJQVSGLKI-UHFFFAOYSA-N
XLogP2.74
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2,6-di(propan-2-yl)phenoxy]propan-2-ol
CID 19774059
(2-propan-2-ylphenoxy)methyl dihydrogen phosphate
CID 141133004
1-[2-(2-hydroxypropoxy)-3-propan-2-ylphenoxy]propan-2-ol
CID 70257294
2-ethoxy-1,3-di(propan-2-yl)benzene
CID 20769463
2-dichlorophosphoryloxy-1,3-di(propan-2-yl)benzene
CID 14943982
tris(bis[2,6-di(propan-2-yl)phenyl] phosphate);methanol;neodymium(3+)
CID 139062681
1-[2,6-di(propan-2-yl)phenoxy]butan-2-one
CID 62039580
1,3-di(propan-2-yl)-2-propoxybenzene
CID 59277560
1-(2-phenylmethoxy-3-propan-2-ylphenyl)ethanol
CID 170547313
1-ethoxy-5-propan-2-ylnaphthalene
CID 176668059
1,3-di(propan-2-yl)-2-propan-2-yloxybenzene;ethoxyethane
CID 67998176
1-[2,6-di(propan-2-yl)phenoxy]-N,N-dimethylmethanamine
CID 155456372

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)phenoxy]-2-hydroxyethyl] dihydrogen phosphate?
The IUPAC name of [2-[2,6-di(propan-2-yl)phenoxy]-2-hydroxyethyl] dihydrogen phosphate (CID 69301225) is [2-[2,6-di(propan-2-yl)phenoxy]-2-hydroxyethyl] dihydrogen phosphate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)phenoxy]-2-hydroxyethyl] dihydrogen phosphate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)phenoxy]-2-hydroxyethyl] dihydrogen phosphate is CC(C)c1cccc(C(C)C)c1OC(O)COP(=O)(O)O.
What is the InChIKey of [2-[2,6-di(propan-2-yl)phenoxy]-2-hydroxyethyl] dihydrogen phosphate?
The InChIKey is HGWHJZJQVSGLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23O6P/c1-9(2)11-6-5-7-12(10(3)4)14(11)20-13(15)8-19-21(16,17)18/h5-7,9-10,13,15H,8H2,1-4H3,(H2,16,17,18).
What are the key properties of [2-[2,6-di(propan-2-yl)phenoxy]-2-hydroxyethyl] dihydrogen phosphate?
[2-[2,6-di(propan-2-yl)phenoxy]-2-hydroxyethyl] dihydrogen phosphate has a molecular weight of 318.31 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)phenoxy]-2-hydroxyethyl] dihydrogen phosphate is sourced from PubChem (CID 69301225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).