[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2-[[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propoxy]methyl]-2-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate

C100H154O37 — CID 102105797

IUPAC[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2-[[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propoxy]methyl]-2-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate
SMILESC=CC(=O)OCCCCCC(=O)OCCCCCC(=O)OCC(COCC(COC(=O)CCCCCOC(=O)CCCCCOC(=O)C=C)(COC(=O)CCCCCOC(=O)CCCCCOC(=O)C=C)COC(=O)CCCCCOC(=O)CCCCCOC(=O)C=C)(COC(=O)CCCCCOC(=O)CCCCCOC(=O)C=C)COC(=O)CCCCCOC(=O)CCCCCOC(=O)C=C
InChIInChI=1S/C100H154O37/c1-7-81(101)120-61-37-13-25-49-87(107)126-67-43-19-31-55-93(113)132-75-99(76-133-94(114)56-32-20-44-68-127-88(108)50-26-14-38-62-121-82(102)8-2,77-134-95(115)57-33-21-45-69-128-89(109)51-27-15-39-63-122-83(103)9-3)73-119-74-100(78-135-96(116)58-34-22-46-70-129-90(110)52-28-16-40-64-123-84(104)10-4,79-136-97(117)59-35-23-47-71-130-91(111)53-29-17-41-65-124-85(105)11-5)80-137-98(118)60-36-24-48-72-131-92(112)54-30-18-42-66-125-86(106)12-6/h7-12H,1-6,13-80H2
InChIKeyDQALHBIQTKMRTL-UHFFFAOYSA-N
MW1948.30 g/mol
LogP14.59
Rot. Bonds94

About [3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2-[[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propoxy]methyl]-2-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate

[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2-[[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propoxy]methyl]-2-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate (PubChem CID 102105797) has the molecular formula C100H154O37 and a molecular weight of 1948.30 g/mol. Its IUPAC name is [3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2-[[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propoxy]methyl]-2-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate.

Molecular Properties

Compound Name[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2-[[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propoxy]methyl]-2-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate
PubChem CID102105797
Molecular FormulaC100H154O37
Molecular Weight1948.30 g/mol
Exact Mass1947.02
IUPAC Name[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2-[[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propoxy]methyl]-2-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate
SMILESC=CC(=O)OCCCCCC(=O)OCCCCCC(=O)OCC(COCC(COC(=O)CCCCCOC(=O)CCCCCOC(=O)C=C)(COC(=O)CCCCCOC(=O)CCCCCOC(=O)C=C)COC(=O)CCCCCOC(=O)CCCCCOC(=O)C=C)(COC(=O)CCCCCOC(=O)CCCCCOC(=O)C=C)COC(=O)CCCCCOC(=O)CCCCCOC(=O)C=C
InChIInChI=1S/C100H154O37/c1-7-81(101)120-61-37-13-25-49-87(107)126-67-43-19-31-55-93(113)132-75-99(76-133-94(114)56-32-20-44-68-127-88(108)50-26-14-38-62-121-82(102)8-2,77-134-95(115)57-33-21-45-69-128-89(109)51-27-15-39-63-122-83(103)9-3)73-119-74-100(78-135-96(116)58-34-22-46-70-129-90(110)52-28-16-40-64-123-84(104)10-4,79-136-97(117)59-35-23-47-71-130-91(111)53-29-17-41-65-124-85(105)11-5)80-137-98(118)60-36-24-48-72-131-92(112)54-30-18-42-66-125-86(106)12-6/h7-12H,1-6,13-80H2
InChIKeyDQALHBIQTKMRTL-UHFFFAOYSA-N
XLogP14.59
TPSA482.63 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds94
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001948.30
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2-[[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propoxy]methyl]-2-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate with MolForge

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Related Compounds

Hydroxypivalyl hydroxypivalate bis[6-(acryloyloxy)hexanoate]
CID 3507014
Oxydi(ethane-2,1-diyl) bis{6-[(prop-2-enoyl)oxy]hexanoate}
CID 58807582
[3-(6-Prop-2-enoyloxyhexanoyloxy)-2-[[3-(6-prop-2-enoyloxyhexanoyloxy)-2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)propoxy]methyl]-2-(6-prop-2-enoyloxyhexanoyloxymethyl)propyl] 6-prop-2-enoyloxyhexanoate
CID 59823963
[3-Prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 162029551
Bis(2,2-dimethyl-3-prop-2-enoyloxypropyl) hexanedioate
CID 19008511
[3-[2,2-Dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethyl-3-oxopropyl] 6-prop-2-enoyloxyhexanoate
CID 87131387
Bis[3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propyl] hexanedioate
CID 12525173
4-(6-Prop-2-enoyloxyhexanoyloxy)butyl 6-prop-2-enoyloxyhexanoate
CID 23561402
[2-(Acetyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;bis[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] hexanedioate;[2-(formyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 53878983
Bis(2,2-dimethyl-3-prop-2-enoylperoxypropyl) hexanedioate
CID 54071379
[2,2-Bis(2-ethylhexanoyloxymethyl)-3-prop-2-enoyloxypropyl] 2-ethylhexanoate
CID 54269185
Bis(6-prop-2-enoyloxyhexyl) hexanedioate
CID 54553882

Frequently Asked Questions

What is the IUPAC name of [3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2-[[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propoxy]methyl]-2-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate?
The IUPAC name of [3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2-[[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propoxy]methyl]-2-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate (CID 102105797) is [3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2-[[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propoxy]methyl]-2-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate.
What is the SMILES notation for [3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2-[[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propoxy]methyl]-2-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate?
The canonical SMILES for [3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2-[[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propoxy]methyl]-2-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate is C=CC(=O)OCCCCCC(=O)OCCCCCC(=O)OCC(COCC(COC(=O)CCCCCOC(=O)CCCCCOC(=O)C=C)(COC(=O)CCCCCOC(=O)CCCCCOC(=O)C=C)COC(=O)CCCCCOC(=O)CCCCCOC(=O)C=C)(COC(=O)CCCCCOC(=O)CCCCCOC(=O)C=C)COC(=O)CCCCCOC(=O)CCCCCOC(=O)C=C.
What is the InChIKey of [3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2-[[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propoxy]methyl]-2-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate?
The InChIKey is DQALHBIQTKMRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H154O37/c1-7-81(101)120-61-37-13-25-49-87(107)126-67-43-19-31-55-93(113)132-75-99(76-133-94(114)56-32-20-44-68-127-88(108)50-26-14-38-62-121-82(102)8-2,77-134-95(115)57-33-21-45-69-128-89(109)51-27-15-39-63-122-83(103)9-3)73-119-74-100(78-135-96(116)58-34-22-46-70-129-90(110)52-28-16-40-64-123-84(104)10-4,79-136-97(117)59-35-23-47-71-130-91(111)53-29-17-41-65-124-85(105)11-5)80-137-98(118)60-36-24-48-72-131-92(112)54-30-18-42-66-125-86(106)12-6/h7-12H,1-6,13-80H2.
What are the key properties of [3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2-[[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propoxy]methyl]-2-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate?
[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2-[[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propoxy]methyl]-2-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate has a molecular weight of 1948.30 g/mol, XLogP of 14.59, 94 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2-[[3-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propoxy]methyl]-2-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxymethyl]propyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate is sourced from PubChem (CID 102105797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).