2-[(2,6-ditert-butyl-4-ethylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid

C21H39O7P — CID 174710130

IUPAC2-[(2,6-ditert-butyl-4-ethylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid
SMILESCCc1cc(C(C)(C)C)c(OCC(CO)(CO)CO)c(C(C)(C)C)c1.OP(O)O
InChIInChI=1S/C21H36O4.H3O3P/c1-8-15-9-16(19(2,3)4)18(17(10-15)20(5,6)7)25-14-21(11-22,12-23)13-24;1-4(2)3/h9-10,22-24H,8,11-14H2,1-7H3;1-3H
InChIKeyRWDJSPTVHHTLEX-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.38
Rot. Bonds7

About 2-[(2,6-ditert-butyl-4-ethylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid

2-[(2,6-ditert-butyl-4-ethylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid (PubChem CID 174710130) has the molecular formula C21H39O7P and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-[(2,6-ditert-butyl-4-ethylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid.

Molecular Properties

Compound Name2-[(2,6-ditert-butyl-4-ethylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid
PubChem CID174710130
Molecular FormulaC21H39O7P
Molecular Weight434.51 g/mol
Exact Mass434.24
IUPAC Name2-[(2,6-ditert-butyl-4-ethylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid
SMILESCCc1cc(C(C)(C)C)c(OCC(CO)(CO)CO)c(C(C)(C)C)c1.OP(O)O
InChIInChI=1S/C21H36O4.H3O3P/c1-8-15-9-16(19(2,3)4)18(17(10-15)20(5,6)7)25-14-21(11-22,12-23)13-24;1-4(2)3/h9-10,22-24H,8,11-14H2,1-7H3;1-3H
InChIKeyRWDJSPTVHHTLEX-UHFFFAOYSA-N
XLogP2.38
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 52.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-ditert-butyl-4-ethylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid?
The IUPAC name of 2-[(2,6-ditert-butyl-4-ethylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid (CID 174710130) is 2-[(2,6-ditert-butyl-4-ethylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid.
What is the SMILES notation for 2-[(2,6-ditert-butyl-4-ethylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid?
The canonical SMILES for 2-[(2,6-ditert-butyl-4-ethylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid is CCc1cc(C(C)(C)C)c(OCC(CO)(CO)CO)c(C(C)(C)C)c1.OP(O)O.
What is the InChIKey of 2-[(2,6-ditert-butyl-4-ethylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid?
The InChIKey is RWDJSPTVHHTLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4.H3O3P/c1-8-15-9-16(19(2,3)4)18(17(10-15)20(5,6)7)25-14-21(11-22,12-23)13-24;1-4(2)3/h9-10,22-24H,8,11-14H2,1-7H3;1-3H.
What are the key properties of 2-[(2,6-ditert-butyl-4-ethylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid?
2-[(2,6-ditert-butyl-4-ethylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid has a molecular weight of 434.51 g/mol, XLogP of 2.38, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-ditert-butyl-4-ethylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid is sourced from PubChem (CID 174710130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).