undecyl 6-[2-[[(E)-4-[2-[(5,5-dimethyl-6-oxo-6-undecoxyhexyl)-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobut-2-enoyl]amino]ethyl-[8-(3-octylundecan-2-yloxy)-8-oxooctyl]amino]-2,2-dimethylhexanoate

C98H188N4O10 — CID 174315224

IUPACundecyl 6-[2-[[(E)-4-[2-[(5,5-dimethyl-6-oxo-6-undecoxyhexyl)-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobut-2-enoyl]amino]ethyl-[8-(3-octylundecan-2-yloxy)-8-oxooctyl]amino]-2,2-dimethylhexanoate
SMILESCCCCCCCCCCCOC(=O)C(C)(C)CCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCNC(=O)/C=C/C(=O)NCCN(CCCCCCCC(=O)OC(C)C(CCCCCCCC)CCCCCCCC)CCCCC(C)(C)C(=O)OCCCCCCCCCCC
InChIInChI=1S/C98H188N4O10/c1-12-18-24-30-36-38-40-52-66-86-109-95(107)97(8,9)76-60-64-82-101(80-62-50-42-48-58-72-93(105)111-88(7)89(68-54-44-32-26-20-14-3)69-55-45-33-27-21-15-4)84-78-99-91(103)74-75-92(104)100-79-85-102(83-65-61-77-98(10,11)96(108)110-87-67-53-41-39-37-31-25-19-13-2)81-63-51-43-49-59-73-94(106)112-90(70-56-46-34-28-22-16-5)71-57-47-35-29-23-17-6/h74-75,88-90H,12-73,76-87H2,1-11H3,(H,99,103)(H,100,104)/b75-74+
InChIKeyLNTWCEGCEBOGSS-GEKPPUAWSA-N
MW1582.60 g/mol
LogP27.06
Rot. Bonds87

About undecyl 6-[2-[[(E)-4-[2-[(5,5-dimethyl-6-oxo-6-undecoxyhexyl)-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobut-2-enoyl]amino]ethyl-[8-(3-octylundecan-2-yloxy)-8-oxooctyl]amino]-2,2-dimethylhexanoate

undecyl 6-[2-[[(E)-4-[2-[(5,5-dimethyl-6-oxo-6-undecoxyhexyl)-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobut-2-enoyl]amino]ethyl-[8-(3-octylundecan-2-yloxy)-8-oxooctyl]amino]-2,2-dimethylhexanoate (PubChem CID 174315224) has the molecular formula C98H188N4O10 and a molecular weight of 1582.60 g/mol. Its IUPAC name is undecyl 6-[2-[[(E)-4-[2-[(5,5-dimethyl-6-oxo-6-undecoxyhexyl)-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobut-2-enoyl]amino]ethyl-[8-(3-octylundecan-2-yloxy)-8-oxooctyl]amino]-2,2-dimethylhexanoate.

Molecular Properties

Compound Nameundecyl 6-[2-[[(E)-4-[2-[(5,5-dimethyl-6-oxo-6-undecoxyhexyl)-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobut-2-enoyl]amino]ethyl-[8-(3-octylundecan-2-yloxy)-8-oxooctyl]amino]-2,2-dimethylhexanoate
PubChem CID174315224
Molecular FormulaC98H188N4O10
Molecular Weight1582.60 g/mol
Exact Mass1581.43
IUPAC Nameundecyl 6-[2-[[(E)-4-[2-[(5,5-dimethyl-6-oxo-6-undecoxyhexyl)-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobut-2-enoyl]amino]ethyl-[8-(3-octylundecan-2-yloxy)-8-oxooctyl]amino]-2,2-dimethylhexanoate
SMILESCCCCCCCCCCCOC(=O)C(C)(C)CCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCNC(=O)/C=C/C(=O)NCCN(CCCCCCCC(=O)OC(C)C(CCCCCCCC)CCCCCCCC)CCCCC(C)(C)C(=O)OCCCCCCCCCCC
InChIInChI=1S/C98H188N4O10/c1-12-18-24-30-36-38-40-52-66-86-109-95(107)97(8,9)76-60-64-82-101(80-62-50-42-48-58-72-93(105)111-88(7)89(68-54-44-32-26-20-14-3)69-55-45-33-27-21-15-4)84-78-99-91(103)74-75-92(104)100-79-85-102(83-65-61-77-98(10,11)96(108)110-87-67-53-41-39-37-31-25-19-13-2)81-63-51-43-49-59-73-94(106)112-90(70-56-46-34-28-22-16-5)71-57-47-35-29-23-17-6/h74-75,88-90H,12-73,76-87H2,1-11H3,(H,99,103)(H,100,104)/b75-74+
InChIKeyLNTWCEGCEBOGSS-GEKPPUAWSA-N
XLogP27.06
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds87
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001582.60
LogP ≤ 527.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 undecyl 6-[2-[[(E)-4-[2-[(5,5-dimethyl-6-oxo-6-undecoxyhexyl)-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobut-2-enoyl]amino]ethyl-[8-(3-octylundecan-2-yloxy)-8-oxooctyl]amino]-2,2-dimethylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

heptadecan-9-yl 8-[2-[[4-[2-[[5,5-dimethyl-6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]amino]-2,2-dimethyloctanoate
CID 174307014
didecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321357
dioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321424
dioctyl 2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]-2-methylpropanedioate
CID 170431569
nonadecan-10-yl 8-[(6-dodecoxy-6-oxohexyl)-(2-hydroxyethyl)amino]-2,2-dimethyloctanoate
CID 176602668
heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-2,2-dimethyloctanoate
CID 176602392
15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate
CID 176756095
dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate
CID 171795837
bis(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321401
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate
CID 162259927
4-O-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]hexyl] 1-O-hexyl (E)-but-2-enedioate
CID 142431907
2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate
CID 174287107

Frequently Asked Questions

What is the IUPAC name of undecyl 6-[2-[[(E)-4-[2-[(5,5-dimethyl-6-oxo-6-undecoxyhexyl)-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobut-2-enoyl]amino]ethyl-[8-(3-octylundecan-2-yloxy)-8-oxooctyl]amino]-2,2-dimethylhexanoate?
The IUPAC name of undecyl 6-[2-[[(E)-4-[2-[(5,5-dimethyl-6-oxo-6-undecoxyhexyl)-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobut-2-enoyl]amino]ethyl-[8-(3-octylundecan-2-yloxy)-8-oxooctyl]amino]-2,2-dimethylhexanoate (CID 174315224) is undecyl 6-[2-[[(E)-4-[2-[(5,5-dimethyl-6-oxo-6-undecoxyhexyl)-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobut-2-enoyl]amino]ethyl-[8-(3-octylundecan-2-yloxy)-8-oxooctyl]amino]-2,2-dimethylhexanoate.
What is the SMILES notation for undecyl 6-[2-[[(E)-4-[2-[(5,5-dimethyl-6-oxo-6-undecoxyhexyl)-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobut-2-enoyl]amino]ethyl-[8-(3-octylundecan-2-yloxy)-8-oxooctyl]amino]-2,2-dimethylhexanoate?
The canonical SMILES for undecyl 6-[2-[[(E)-4-[2-[(5,5-dimethyl-6-oxo-6-undecoxyhexyl)-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobut-2-enoyl]amino]ethyl-[8-(3-octylundecan-2-yloxy)-8-oxooctyl]amino]-2,2-dimethylhexanoate is CCCCCCCCCCCOC(=O)C(C)(C)CCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCNC(=O)/C=C/C(=O)NCCN(CCCCCCCC(=O)OC(C)C(CCCCCCCC)CCCCCCCC)CCCCC(C)(C)C(=O)OCCCCCCCCCCC.
What is the InChIKey of undecyl 6-[2-[[(E)-4-[2-[(5,5-dimethyl-6-oxo-6-undecoxyhexyl)-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobut-2-enoyl]amino]ethyl-[8-(3-octylundecan-2-yloxy)-8-oxooctyl]amino]-2,2-dimethylhexanoate?
The InChIKey is LNTWCEGCEBOGSS-GEKPPUAWSA-N. The full InChI is InChI=1S/C98H188N4O10/c1-12-18-24-30-36-38-40-52-66-86-109-95(107)97(8,9)76-60-64-82-101(80-62-50-42-48-58-72-93(105)111-88(7)89(68-54-44-32-26-20-14-3)69-55-45-33-27-21-15-4)84-78-99-91(103)74-75-92(104)100-79-85-102(83-65-61-77-98(10,11)96(108)110-87-67-53-41-39-37-31-25-19-13-2)81-63-51-43-49-59-73-94(106)112-90(70-56-46-34-28-22-16-5)71-57-47-35-29-23-17-6/h74-75,88-90H,12-73,76-87H2,1-11H3,(H,99,103)(H,100,104)/b75-74+.
What are the key properties of undecyl 6-[2-[[(E)-4-[2-[(5,5-dimethyl-6-oxo-6-undecoxyhexyl)-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobut-2-enoyl]amino]ethyl-[8-(3-octylundecan-2-yloxy)-8-oxooctyl]amino]-2,2-dimethylhexanoate?
undecyl 6-[2-[[(E)-4-[2-[(5,5-dimethyl-6-oxo-6-undecoxyhexyl)-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobut-2-enoyl]amino]ethyl-[8-(3-octylundecan-2-yloxy)-8-oxooctyl]amino]-2,2-dimethylhexanoate has a molecular weight of 1582.60 g/mol, XLogP of 27.06, 87 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 6-[2-[[(E)-4-[2-[(5,5-dimethyl-6-oxo-6-undecoxyhexyl)-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobut-2-enoyl]amino]ethyl-[8-(3-octylundecan-2-yloxy)-8-oxooctyl]amino]-2,2-dimethylhexanoate is sourced from PubChem (CID 174315224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).