10-(4-phenyldiazenylphenoxy)decyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

C27H38N2O5 — CID 138454652

IUPAC10-(4-phenyldiazenylphenoxy)decyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILESCC(CO)(CO)C(=O)OCCCCCCCCCCOc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C27H38N2O5/c1-27(21-30,22-31)26(32)34-20-12-7-5-3-2-4-6-11-19-33-25-17-15-24(16-18-25)29-28-23-13-9-8-10-14-23/h8-10,13-18,30-31H,2-7,11-12,19-22H2,1H3/b29-28+
InChIKeyTWJGGBCWVRRTKY-ZQHSETAFSA-N
MW470.61 g/mol
LogP6.14
Rot. Bonds17

About 10-(4-phenyldiazenylphenoxy)decyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

10-(4-phenyldiazenylphenoxy)decyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (PubChem CID 138454652) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is 10-(4-phenyldiazenylphenoxy)decyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

Molecular Properties

Compound Name10-(4-phenyldiazenylphenoxy)decyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
PubChem CID138454652
Molecular FormulaC27H38N2O5
Molecular Weight470.61 g/mol
Exact Mass470.28
IUPAC Name10-(4-phenyldiazenylphenoxy)decyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILESCC(CO)(CO)C(=O)OCCCCCCCCCCOc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C27H38N2O5/c1-27(21-30,22-31)26(32)34-20-12-7-5-3-2-4-6-11-19-33-25-17-15-24(16-18-25)29-28-23-13-9-8-10-14-23/h8-10,13-18,30-31H,2-7,11-12,19-22H2,1H3/b29-28+
InChIKeyTWJGGBCWVRRTKY-ZQHSETAFSA-N
XLogP6.14
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(4-phenyldiazenylphenoxy)decyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The IUPAC name of 10-(4-phenyldiazenylphenoxy)decyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (CID 138454652) is 10-(4-phenyldiazenylphenoxy)decyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.
What is the SMILES notation for 10-(4-phenyldiazenylphenoxy)decyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The canonical SMILES for 10-(4-phenyldiazenylphenoxy)decyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is CC(CO)(CO)C(=O)OCCCCCCCCCCOc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of 10-(4-phenyldiazenylphenoxy)decyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The InChIKey is TWJGGBCWVRRTKY-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H38N2O5/c1-27(21-30,22-31)26(32)34-20-12-7-5-3-2-4-6-11-19-33-25-17-15-24(16-18-25)29-28-23-13-9-8-10-14-23/h8-10,13-18,30-31H,2-7,11-12,19-22H2,1H3/b29-28+.
What are the key properties of 10-(4-phenyldiazenylphenoxy)decyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
10-(4-phenyldiazenylphenoxy)decyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate has a molecular weight of 470.61 g/mol, XLogP of 6.14, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-phenyldiazenylphenoxy)decyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is sourced from PubChem (CID 138454652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).