heptakis[2-(2-phenylphenoxy)ethyl] 1-methylpentadecane-1,3,5,7,9,11,13-heptacarboxylate

C121H118O21 — CID 158241153

IUPACheptakis[2-(2-phenylphenoxy)ethyl] 1-methylpentadecane-1,3,5,7,9,11,13-heptacarboxylate
SMILESCCC(CC(CC(CC(CC(CC(CC(C)C(=O)OCCOc1ccccc1-c1ccccc1)C(=O)OCCOc1ccccc1-c1ccccc1)C(=O)OCCOc1ccccc1-c1ccccc1)C(=O)OCCOc1ccccc1-c1ccccc1)C(=O)OCCOc1ccccc1-c1ccccc1)C(=O)OCCOc1ccccc1-c1ccccc1)C(=O)OCCOc1ccccc1-c1ccccc1
InChIInChI=1S/C121H118O21/c1-3-88(116(123)137-75-68-130-109-61-33-26-54-102(109)90-41-13-5-14-42-90)82-97(118(125)139-77-70-132-111-63-35-28-56-104(111)92-45-17-7-18-46-92)84-99(120(127)141-79-72-134-113-65-37-30-58-106(113)94-49-21-9-22-50-94)86-100(121(128)142-80-73-135-114-66-38-31-59-107(114)95-51-23-10-24-52-95)85-98(119(126)140-78-71-133-112-64-36-29-57-105(112)93-47-19-8-20-48-93)83-96(117(124)138-76-69-131-110-62-34-27-55-103(110)91-43-15-6-16-44-91)81-87(2)115(122)136-74-67-129-108-60-32-25-53-101(108)89-39-11-4-12-40-89/h4-66,87-88,96-100H,3,67-86H2,1-2H3
InChIKeyZKLFLZAIJXPADY-UHFFFAOYSA-N
MW1908.25 g/mol
LogP24.09
Rot. Bonds55

About heptakis[2-(2-phenylphenoxy)ethyl] 1-methylpentadecane-1,3,5,7,9,11,13-heptacarboxylate

heptakis[2-(2-phenylphenoxy)ethyl] 1-methylpentadecane-1,3,5,7,9,11,13-heptacarboxylate (PubChem CID 158241153) has the molecular formula C121H118O21 and a molecular weight of 1908.25 g/mol. Its IUPAC name is heptakis[2-(2-phenylphenoxy)ethyl] 1-methylpentadecane-1,3,5,7,9,11,13-heptacarboxylate.

Molecular Properties

Compound Nameheptakis[2-(2-phenylphenoxy)ethyl] 1-methylpentadecane-1,3,5,7,9,11,13-heptacarboxylate
PubChem CID158241153
Molecular FormulaC121H118O21
Molecular Weight1908.25 g/mol
Exact Mass1906.82
IUPAC Nameheptakis[2-(2-phenylphenoxy)ethyl] 1-methylpentadecane-1,3,5,7,9,11,13-heptacarboxylate
SMILESCCC(CC(CC(CC(CC(CC(CC(C)C(=O)OCCOc1ccccc1-c1ccccc1)C(=O)OCCOc1ccccc1-c1ccccc1)C(=O)OCCOc1ccccc1-c1ccccc1)C(=O)OCCOc1ccccc1-c1ccccc1)C(=O)OCCOc1ccccc1-c1ccccc1)C(=O)OCCOc1ccccc1-c1ccccc1)C(=O)OCCOc1ccccc1-c1ccccc1
InChIInChI=1S/C121H118O21/c1-3-88(116(123)137-75-68-130-109-61-33-26-54-102(109)90-41-13-5-14-42-90)82-97(118(125)139-77-70-132-111-63-35-28-56-104(111)92-45-17-7-18-46-92)84-99(120(127)141-79-72-134-113-65-37-30-58-106(113)94-49-21-9-22-50-94)86-100(121(128)142-80-73-135-114-66-38-31-59-107(114)95-51-23-10-24-52-95)85-98(119(126)140-78-71-133-112-64-36-29-57-105(112)93-47-19-8-20-48-93)83-96(117(124)138-76-69-131-110-62-34-27-55-103(110)91-43-15-6-16-44-91)81-87(2)115(122)136-74-67-129-108-60-32-25-53-101(108)89-39-11-4-12-40-89/h4-66,87-88,96-100H,3,67-86H2,1-2H3
InChIKeyZKLFLZAIJXPADY-UHFFFAOYSA-N
XLogP24.09
TPSA248.71 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds55
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001908.25
LogP ≤ 524.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

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CID 58241540
bis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate
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CID 164793546
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CID 20986005
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CID 119570911
1-octadecoxy-2-phenylbenzene
CID 70983974
octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate
CID 140595854
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CID 119519550
2-(2-phenylphenoxy)ethanamine;hydrochloride
CID 2876913

Frequently Asked Questions

What is the IUPAC name of heptakis[2-(2-phenylphenoxy)ethyl] 1-methylpentadecane-1,3,5,7,9,11,13-heptacarboxylate?
The IUPAC name of heptakis[2-(2-phenylphenoxy)ethyl] 1-methylpentadecane-1,3,5,7,9,11,13-heptacarboxylate (CID 158241153) is heptakis[2-(2-phenylphenoxy)ethyl] 1-methylpentadecane-1,3,5,7,9,11,13-heptacarboxylate.
What is the SMILES notation for heptakis[2-(2-phenylphenoxy)ethyl] 1-methylpentadecane-1,3,5,7,9,11,13-heptacarboxylate?
The canonical SMILES for heptakis[2-(2-phenylphenoxy)ethyl] 1-methylpentadecane-1,3,5,7,9,11,13-heptacarboxylate is CCC(CC(CC(CC(CC(CC(CC(C)C(=O)OCCOc1ccccc1-c1ccccc1)C(=O)OCCOc1ccccc1-c1ccccc1)C(=O)OCCOc1ccccc1-c1ccccc1)C(=O)OCCOc1ccccc1-c1ccccc1)C(=O)OCCOc1ccccc1-c1ccccc1)C(=O)OCCOc1ccccc1-c1ccccc1)C(=O)OCCOc1ccccc1-c1ccccc1.
What is the InChIKey of heptakis[2-(2-phenylphenoxy)ethyl] 1-methylpentadecane-1,3,5,7,9,11,13-heptacarboxylate?
The InChIKey is ZKLFLZAIJXPADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C121H118O21/c1-3-88(116(123)137-75-68-130-109-61-33-26-54-102(109)90-41-13-5-14-42-90)82-97(118(125)139-77-70-132-111-63-35-28-56-104(111)92-45-17-7-18-46-92)84-99(120(127)141-79-72-134-113-65-37-30-58-106(113)94-49-21-9-22-50-94)86-100(121(128)142-80-73-135-114-66-38-31-59-107(114)95-51-23-10-24-52-95)85-98(119(126)140-78-71-133-112-64-36-29-57-105(112)93-47-19-8-20-48-93)83-96(117(124)138-76-69-131-110-62-34-27-55-103(110)91-43-15-6-16-44-91)81-87(2)115(122)136-74-67-129-108-60-32-25-53-101(108)89-39-11-4-12-40-89/h4-66,87-88,96-100H,3,67-86H2,1-2H3.
What are the key properties of heptakis[2-(2-phenylphenoxy)ethyl] 1-methylpentadecane-1,3,5,7,9,11,13-heptacarboxylate?
heptakis[2-(2-phenylphenoxy)ethyl] 1-methylpentadecane-1,3,5,7,9,11,13-heptacarboxylate has a molecular weight of 1908.25 g/mol, XLogP of 24.09, 55 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis[2-(2-phenylphenoxy)ethyl] 1-methylpentadecane-1,3,5,7,9,11,13-heptacarboxylate is sourced from PubChem (CID 158241153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).