11-hydroxyheptadecyl 2-[3-[2,3-bis[[4-[1-(11-hydroxyheptadecoxy)-2-methyl-1-oxopropan-2-yl]oxy-2-methylbutan-2-yl]oxy]propoxy]-3-methylbutoxy]-2-methylpropanoate

C81H158O15 — CID 167110057

IUPAC11-hydroxyheptadecyl 2-[3-[2,3-bis[[4-[1-(11-hydroxyheptadecoxy)-2-methyl-1-oxopropan-2-yl]oxy-2-methylbutan-2-yl]oxy]propoxy]-3-methylbutoxy]-2-methylpropanoate
SMILESCCCCCCC(O)CCCCCCCCCCOC(=O)C(C)(C)OCCC(C)(C)OCC(COC(C)(C)CCOC(C)(C)C(=O)OCCCCCCCCCCC(O)CCCCCC)OC(C)(C)CCOC(C)(C)C(=O)OCCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C81H158O15/c1-16-19-22-43-52-69(82)55-46-37-31-25-28-34-40-49-61-88-73(85)79(10,11)91-64-58-76(4,5)94-67-72(96-78(8,9)60-66-93-81(14,15)75(87)90-63-51-42-36-30-27-33-39-48-57-71(84)54-45-24-21-18-3)68-95-77(6,7)59-65-92-80(12,13)74(86)89-62-50-41-35-29-26-32-38-47-56-70(83)53-44-23-20-17-2/h69-72,82-84H,16-68H2,1-15H3
InChIKeyREOJFUPSSYJHHR-UHFFFAOYSA-N
MW1372.14 g/mol
LogP20.45
Rot. Bonds71

About 11-hydroxyheptadecyl 2-[3-[2,3-bis[[4-[1-(11-hydroxyheptadecoxy)-2-methyl-1-oxopropan-2-yl]oxy-2-methylbutan-2-yl]oxy]propoxy]-3-methylbutoxy]-2-methylpropanoate

11-hydroxyheptadecyl 2-[3-[2,3-bis[[4-[1-(11-hydroxyheptadecoxy)-2-methyl-1-oxopropan-2-yl]oxy-2-methylbutan-2-yl]oxy]propoxy]-3-methylbutoxy]-2-methylpropanoate (PubChem CID 167110057) has the molecular formula C81H158O15 and a molecular weight of 1372.14 g/mol. Its IUPAC name is 11-hydroxyheptadecyl 2-[3-[2,3-bis[[4-[1-(11-hydroxyheptadecoxy)-2-methyl-1-oxopropan-2-yl]oxy-2-methylbutan-2-yl]oxy]propoxy]-3-methylbutoxy]-2-methylpropanoate.

Molecular Properties

Compound Name11-hydroxyheptadecyl 2-[3-[2,3-bis[[4-[1-(11-hydroxyheptadecoxy)-2-methyl-1-oxopropan-2-yl]oxy-2-methylbutan-2-yl]oxy]propoxy]-3-methylbutoxy]-2-methylpropanoate
PubChem CID167110057
Molecular FormulaC81H158O15
Molecular Weight1372.14 g/mol
Exact Mass1371.16
IUPAC Name11-hydroxyheptadecyl 2-[3-[2,3-bis[[4-[1-(11-hydroxyheptadecoxy)-2-methyl-1-oxopropan-2-yl]oxy-2-methylbutan-2-yl]oxy]propoxy]-3-methylbutoxy]-2-methylpropanoate
SMILESCCCCCCC(O)CCCCCCCCCCOC(=O)C(C)(C)OCCC(C)(C)OCC(COC(C)(C)CCOC(C)(C)C(=O)OCCCCCCCCCCC(O)CCCCCC)OC(C)(C)CCOC(C)(C)C(=O)OCCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C81H158O15/c1-16-19-22-43-52-69(82)55-46-37-31-25-28-34-40-49-61-88-73(85)79(10,11)91-64-58-76(4,5)94-67-72(96-78(8,9)60-66-93-81(14,15)75(87)90-63-51-42-36-30-27-33-39-48-57-71(84)54-45-24-21-18-3)68-95-77(6,7)59-65-92-80(12,13)74(86)89-62-50-41-35-29-26-32-38-47-56-70(83)53-44-23-20-17-2/h69-72,82-84H,16-68H2,1-15H3
InChIKeyREOJFUPSSYJHHR-UHFFFAOYSA-N
XLogP20.45
TPSA194.97 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds71
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001372.14
LogP ≤ 520.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 11-hydroxyheptadecyl 2-[3-[2,3-bis[[4-[1-(11-hydroxyheptadecoxy)-2-methyl-1-oxopropan-2-yl]oxy-2-methylbutan-2-yl]oxy]propoxy]-3-methylbutoxy]-2-methylpropanoate with MolForge

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Related Compounds

5-hydroxyoctacosyl 2-hydroxyoctadecanoate
CID 160811798
octahexacontyl 12-hydroxyoctadecanoate
CID 177467118
6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
CID 87579324
didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate
CID 140868250
6-hydroxytridecyl 2-hydroxyacetate
CID 121405219
[(12R)-12-hydroxyoctadecyl] docosanoate
CID 98048529
dotriacontyl 12-hydroxyoctadecanoate
CID 139650763
12-hydroxyoctadecyl octadecanoate
CID 87534486
octadecyl 13-hydroxyoctadecanoate
CID 139650754
1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate
CID 176756129
octadecyl 3-hydroxydocosanoate
CID 139650749
bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
CID 169321403

Frequently Asked Questions

What is the IUPAC name of 11-hydroxyheptadecyl 2-[3-[2,3-bis[[4-[1-(11-hydroxyheptadecoxy)-2-methyl-1-oxopropan-2-yl]oxy-2-methylbutan-2-yl]oxy]propoxy]-3-methylbutoxy]-2-methylpropanoate?
The IUPAC name of 11-hydroxyheptadecyl 2-[3-[2,3-bis[[4-[1-(11-hydroxyheptadecoxy)-2-methyl-1-oxopropan-2-yl]oxy-2-methylbutan-2-yl]oxy]propoxy]-3-methylbutoxy]-2-methylpropanoate (CID 167110057) is 11-hydroxyheptadecyl 2-[3-[2,3-bis[[4-[1-(11-hydroxyheptadecoxy)-2-methyl-1-oxopropan-2-yl]oxy-2-methylbutan-2-yl]oxy]propoxy]-3-methylbutoxy]-2-methylpropanoate.
What is the SMILES notation for 11-hydroxyheptadecyl 2-[3-[2,3-bis[[4-[1-(11-hydroxyheptadecoxy)-2-methyl-1-oxopropan-2-yl]oxy-2-methylbutan-2-yl]oxy]propoxy]-3-methylbutoxy]-2-methylpropanoate?
The canonical SMILES for 11-hydroxyheptadecyl 2-[3-[2,3-bis[[4-[1-(11-hydroxyheptadecoxy)-2-methyl-1-oxopropan-2-yl]oxy-2-methylbutan-2-yl]oxy]propoxy]-3-methylbutoxy]-2-methylpropanoate is CCCCCCC(O)CCCCCCCCCCOC(=O)C(C)(C)OCCC(C)(C)OCC(COC(C)(C)CCOC(C)(C)C(=O)OCCCCCCCCCCC(O)CCCCCC)OC(C)(C)CCOC(C)(C)C(=O)OCCCCCCCCCCC(O)CCCCCC.
What is the InChIKey of 11-hydroxyheptadecyl 2-[3-[2,3-bis[[4-[1-(11-hydroxyheptadecoxy)-2-methyl-1-oxopropan-2-yl]oxy-2-methylbutan-2-yl]oxy]propoxy]-3-methylbutoxy]-2-methylpropanoate?
The InChIKey is REOJFUPSSYJHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H158O15/c1-16-19-22-43-52-69(82)55-46-37-31-25-28-34-40-49-61-88-73(85)79(10,11)91-64-58-76(4,5)94-67-72(96-78(8,9)60-66-93-81(14,15)75(87)90-63-51-42-36-30-27-33-39-48-57-71(84)54-45-24-21-18-3)68-95-77(6,7)59-65-92-80(12,13)74(86)89-62-50-41-35-29-26-32-38-47-56-70(83)53-44-23-20-17-2/h69-72,82-84H,16-68H2,1-15H3.
What are the key properties of 11-hydroxyheptadecyl 2-[3-[2,3-bis[[4-[1-(11-hydroxyheptadecoxy)-2-methyl-1-oxopropan-2-yl]oxy-2-methylbutan-2-yl]oxy]propoxy]-3-methylbutoxy]-2-methylpropanoate?
11-hydroxyheptadecyl 2-[3-[2,3-bis[[4-[1-(11-hydroxyheptadecoxy)-2-methyl-1-oxopropan-2-yl]oxy-2-methylbutan-2-yl]oxy]propoxy]-3-methylbutoxy]-2-methylpropanoate has a molecular weight of 1372.14 g/mol, XLogP of 20.45, 71 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxyheptadecyl 2-[3-[2,3-bis[[4-[1-(11-hydroxyheptadecoxy)-2-methyl-1-oxopropan-2-yl]oxy-2-methylbutan-2-yl]oxy]propoxy]-3-methylbutoxy]-2-methylpropanoate is sourced from PubChem (CID 167110057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).