[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate

C103H184N2O15 — CID 58570115

IUPAC[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate
SMILESC=CC(=O)OCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)NCCNC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C103H184N2O15/c1-8-13-17-21-33-47-63-89(91(65-49-35-23-19-15-10-3)69-53-39-27-31-43-57-73-98(109)116-83-61-45-59-75-99(110)117-84-62-46-60-76-101(112)120-88-87-118-97(108)12-5)67-51-37-25-29-41-55-71-95(106)104-81-82-105-96(107)72-56-42-30-26-38-52-68-90(64-48-34-22-18-14-9-2)92(66-50-36-24-20-16-11-4)70-54-40-28-32-44-58-74-100(111)119-86-85-115-94-79-77-93(78-80-94)102(113)103(6,7)114/h12,77-80,89-92,114H,5,8-11,13-76,81-88H2,1-4,6-7H3,(H,104,106)(H,105,107)
InChIKeyOKUGDPCMIAIEQT-UHFFFAOYSA-N
MW1690.60 g/mol
LogP27.22
Rot. Bonds91

About [6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate

[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate (PubChem CID 58570115) has the molecular formula C103H184N2O15 and a molecular weight of 1690.60 g/mol. Its IUPAC name is [6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate.

Molecular Properties

Compound Name[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate
PubChem CID58570115
Molecular FormulaC103H184N2O15
Molecular Weight1690.60 g/mol
Exact Mass1689.37
IUPAC Name[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate
SMILESC=CC(=O)OCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)NCCNC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C103H184N2O15/c1-8-13-17-21-33-47-63-89(91(65-49-35-23-19-15-10-3)69-53-39-27-31-43-57-73-98(109)116-83-61-45-59-75-99(110)117-84-62-46-60-76-101(112)120-88-87-118-97(108)12-5)67-51-37-25-29-41-55-71-95(106)104-81-82-105-96(107)72-56-42-30-26-38-52-68-90(64-48-34-22-18-14-9-2)92(66-50-36-24-20-16-11-4)70-54-40-28-32-44-58-74-100(111)119-86-85-115-94-79-77-93(78-80-94)102(113)103(6,7)114/h12,77-80,89-92,114H,5,8-11,13-76,81-88H2,1-4,6-7H3,(H,104,106)(H,105,107)
InChIKeyOKUGDPCMIAIEQT-UHFFFAOYSA-N
XLogP27.22
TPSA236.23 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds91
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001690.60
LogP ≤ 527.22
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexyl] 20-[2-[[10,11-dioctyl-20-oxo-20-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]icosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate
CID 159155894
2-prop-2-enoyloxyethyl 6-[3-[2-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxyhexanoate
CID 59260405
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;3-(3-methoxypropoxy)propyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate
CID 159021993
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate
CID 59265217
2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate
CID 91006403
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
2-[2-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 58434140
2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate
CID 59645598
2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate
CID 58050817
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766
4-ethenoxybutyl 3-[2-[[3-(4-ethenoxybutoxy)-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate;24-ethenoxy-N-[2-[(24-ethenoxy-10,11-dioctyl-20-oxotetracosanoyl)amino]ethyl]-10,11-dioctyl-20-oxotetracosanamide
CID 91366836
[4-(2-hydroxy-2-methylpropanoyl)phenoxy]methyl prop-2-enoate
CID 155152868

Frequently Asked Questions

What is the IUPAC name of [6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate?
The IUPAC name of [6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate (CID 58570115) is [6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate.
What is the SMILES notation for [6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate?
The canonical SMILES for [6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate is C=CC(=O)OCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)NCCNC(=O)CCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of [6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate?
The InChIKey is OKUGDPCMIAIEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H184N2O15/c1-8-13-17-21-33-47-63-89(91(65-49-35-23-19-15-10-3)69-53-39-27-31-43-57-73-98(109)116-83-61-45-59-75-99(110)117-84-62-46-60-76-101(112)120-88-87-118-97(108)12-5)67-51-37-25-29-41-55-71-95(106)104-81-82-105-96(107)72-56-42-30-26-38-52-68-90(64-48-34-22-18-14-9-2)92(66-50-36-24-20-16-11-4)70-54-40-28-32-44-58-74-100(111)119-86-85-115-94-79-77-93(78-80-94)102(113)103(6,7)114/h12,77-80,89-92,114H,5,8-11,13-76,81-88H2,1-4,6-7H3,(H,104,106)(H,105,107).
What are the key properties of [6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate?
[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate has a molecular weight of 1690.60 g/mol, XLogP of 27.22, 91 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate is sourced from PubChem (CID 58570115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).