[11-(2-hexyldecanoyloxy)-6-(4-hydroxyphenoxy)carbonyloxyundecyl] 2-hexyldecanoate

C50H88O8 — CID 164938714

IUPAC[11-(2-hexyldecanoyloxy)-6-(4-hydroxyphenoxy)carbonyloxyundecyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCC(CCCCCOC(=O)C(CCCCCC)CCCCCCCC)OC(=O)Oc1ccc(O)cc1
InChIInChI=1S/C50H88O8/c1-5-9-13-17-19-25-33-43(31-23-15-11-7-3)48(52)55-41-29-21-27-35-46(57-50(54)58-47-39-37-45(51)38-40-47)36-28-22-30-42-56-49(53)44(32-24-16-12-8-4)34-26-20-18-14-10-6-2/h37-40,43-44,46,51H,5-36,41-42H2,1-4H3
InChIKeyQSQBHBIYGMUCLC-UHFFFAOYSA-N
MW817.25 g/mol
LogP15.16
Rot. Bonds40

About [11-(2-hexyldecanoyloxy)-6-(4-hydroxyphenoxy)carbonyloxyundecyl] 2-hexyldecanoate

[11-(2-hexyldecanoyloxy)-6-(4-hydroxyphenoxy)carbonyloxyundecyl] 2-hexyldecanoate (PubChem CID 164938714) has the molecular formula C50H88O8 and a molecular weight of 817.25 g/mol. Its IUPAC name is [11-(2-hexyldecanoyloxy)-6-(4-hydroxyphenoxy)carbonyloxyundecyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[11-(2-hexyldecanoyloxy)-6-(4-hydroxyphenoxy)carbonyloxyundecyl] 2-hexyldecanoate
PubChem CID164938714
Molecular FormulaC50H88O8
Molecular Weight817.25 g/mol
Exact Mass816.65
IUPAC Name[11-(2-hexyldecanoyloxy)-6-(4-hydroxyphenoxy)carbonyloxyundecyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCC(CCCCCOC(=O)C(CCCCCC)CCCCCCCC)OC(=O)Oc1ccc(O)cc1
InChIInChI=1S/C50H88O8/c1-5-9-13-17-19-25-33-43(31-23-15-11-7-3)48(52)55-41-29-21-27-35-46(57-50(54)58-47-39-37-45(51)38-40-47)36-28-22-30-42-56-49(53)44(32-24-16-12-8-4)34-26-20-18-14-10-6-2/h37-40,43-44,46,51H,5-36,41-42H2,1-4H3
InChIKeyQSQBHBIYGMUCLC-UHFFFAOYSA-N
XLogP15.16
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.25
LogP ≤ 515.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [11-(2-hexyldecanoyloxy)-6-(4-hydroxyphenoxy)carbonyloxyundecyl] 2-hexyldecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
tridecyl 2-hexadecylicosanoate
CID 159510432
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
nonan-4-yl phenyl carbonate
CID 152553263
octyl 2-butyldocosanoate
CID 174740469

Frequently Asked Questions

What is the IUPAC name of [11-(2-hexyldecanoyloxy)-6-(4-hydroxyphenoxy)carbonyloxyundecyl] 2-hexyldecanoate?
The IUPAC name of [11-(2-hexyldecanoyloxy)-6-(4-hydroxyphenoxy)carbonyloxyundecyl] 2-hexyldecanoate (CID 164938714) is [11-(2-hexyldecanoyloxy)-6-(4-hydroxyphenoxy)carbonyloxyundecyl] 2-hexyldecanoate.
What is the SMILES notation for [11-(2-hexyldecanoyloxy)-6-(4-hydroxyphenoxy)carbonyloxyundecyl] 2-hexyldecanoate?
The canonical SMILES for [11-(2-hexyldecanoyloxy)-6-(4-hydroxyphenoxy)carbonyloxyundecyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCC(CCCCCOC(=O)C(CCCCCC)CCCCCCCC)OC(=O)Oc1ccc(O)cc1.
What is the InChIKey of [11-(2-hexyldecanoyloxy)-6-(4-hydroxyphenoxy)carbonyloxyundecyl] 2-hexyldecanoate?
The InChIKey is QSQBHBIYGMUCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H88O8/c1-5-9-13-17-19-25-33-43(31-23-15-11-7-3)48(52)55-41-29-21-27-35-46(57-50(54)58-47-39-37-45(51)38-40-47)36-28-22-30-42-56-49(53)44(32-24-16-12-8-4)34-26-20-18-14-10-6-2/h37-40,43-44,46,51H,5-36,41-42H2,1-4H3.
What are the key properties of [11-(2-hexyldecanoyloxy)-6-(4-hydroxyphenoxy)carbonyloxyundecyl] 2-hexyldecanoate?
[11-(2-hexyldecanoyloxy)-6-(4-hydroxyphenoxy)carbonyloxyundecyl] 2-hexyldecanoate has a molecular weight of 817.25 g/mol, XLogP of 15.16, 40 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(2-hexyldecanoyloxy)-6-(4-hydroxyphenoxy)carbonyloxyundecyl] 2-hexyldecanoate is sourced from PubChem (CID 164938714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).