2-diethoxyphosphoryl-3,5-di(propan-2-yl)benzene-1,4-diol

C16H27O5P — CID 4114584

IUPAC2-diethoxyphosphoryl-3,5-di(propan-2-yl)benzene-1,4-diol
SMILESCCOP(=O)(OCC)c1c(O)cc(C(C)C)c(O)c1C(C)C
InChIInChI=1S/C16H27O5P/c1-7-20-22(19,21-8-2)16-13(17)9-12(10(3)4)15(18)14(16)11(5)6/h9-11,17-18H,7-8H2,1-6H3
InChIKeyUYHKCUDYDNYYPI-UHFFFAOYSA-N
MW330.36 g/mol
LogP4.24
Rot. Bonds7

About 2-diethoxyphosphoryl-3,5-di(propan-2-yl)benzene-1,4-diol

2-diethoxyphosphoryl-3,5-di(propan-2-yl)benzene-1,4-diol (PubChem CID 4114584) has the molecular formula C16H27O5P and a molecular weight of 330.36 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-3,5-di(propan-2-yl)benzene-1,4-diol.

Molecular Properties

Compound Name2-diethoxyphosphoryl-3,5-di(propan-2-yl)benzene-1,4-diol
PubChem CID4114584
Molecular FormulaC16H27O5P
Molecular Weight330.36 g/mol
Exact Mass330.16
IUPAC Name2-diethoxyphosphoryl-3,5-di(propan-2-yl)benzene-1,4-diol
SMILESCCOP(=O)(OCC)c1c(O)cc(C(C)C)c(O)c1C(C)C
InChIInChI=1S/C16H27O5P/c1-7-20-22(19,21-8-2)16-13(17)9-12(10(3)4)15(18)14(16)11(5)6/h9-11,17-18H,7-8H2,1-6H3
InChIKeyUYHKCUDYDNYYPI-UHFFFAOYSA-N
XLogP4.24
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-3,5-di(propan-2-yl)benzene-1,4-diol?
The IUPAC name of 2-diethoxyphosphoryl-3,5-di(propan-2-yl)benzene-1,4-diol (CID 4114584) is 2-diethoxyphosphoryl-3,5-di(propan-2-yl)benzene-1,4-diol.
What is the SMILES notation for 2-diethoxyphosphoryl-3,5-di(propan-2-yl)benzene-1,4-diol?
The canonical SMILES for 2-diethoxyphosphoryl-3,5-di(propan-2-yl)benzene-1,4-diol is CCOP(=O)(OCC)c1c(O)cc(C(C)C)c(O)c1C(C)C.
What is the InChIKey of 2-diethoxyphosphoryl-3,5-di(propan-2-yl)benzene-1,4-diol?
The InChIKey is UYHKCUDYDNYYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27O5P/c1-7-20-22(19,21-8-2)16-13(17)9-12(10(3)4)15(18)14(16)11(5)6/h9-11,17-18H,7-8H2,1-6H3.
What are the key properties of 2-diethoxyphosphoryl-3,5-di(propan-2-yl)benzene-1,4-diol?
2-diethoxyphosphoryl-3,5-di(propan-2-yl)benzene-1,4-diol has a molecular weight of 330.36 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-3,5-di(propan-2-yl)benzene-1,4-diol is sourced from PubChem (CID 4114584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).