bis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate

C52H68O6 — CID 118941078

IUPACbis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OCCCCCCCCCCCCOc1ccccc1-c1ccccc1)OCCCCCCCCCCCCOc1ccccc1-c1ccccc1
InChIInChI=1S/C52H68O6/c53-51(57-43-29-15-11-7-3-1-5-9-13-27-41-55-49-37-25-23-35-47(49)45-31-19-17-20-32-45)39-40-52(54)58-44-30-16-12-8-4-2-6-10-14-28-42-56-50-38-26-24-36-48(50)46-33-21-18-22-34-46/h17-26,31-40H,1-16,27-30,41-44H2/b40-39-
InChIKeyRSQNEDHEXPGSJJ-MRNGAQBPSA-N
MW789.11 g/mol
LogP13.92
Rot. Bonds32

About bis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate

bis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate (PubChem CID 118941078) has the molecular formula C52H68O6 and a molecular weight of 789.11 g/mol. Its IUPAC name is bis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate
PubChem CID118941078
Molecular FormulaC52H68O6
Molecular Weight789.11 g/mol
Exact Mass788.50
IUPAC Namebis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OCCCCCCCCCCCCOc1ccccc1-c1ccccc1)OCCCCCCCCCCCCOc1ccccc1-c1ccccc1
InChIInChI=1S/C52H68O6/c53-51(57-43-29-15-11-7-3-1-5-9-13-27-41-55-49-37-25-23-35-47(49)45-31-19-17-20-32-45)39-40-52(54)58-44-30-16-12-8-4-2-6-10-14-28-42-56-50-38-26-24-36-48(50)46-33-21-18-22-34-46/h17-26,31-40H,1-16,27-30,41-44H2/b40-39-
InChIKeyRSQNEDHEXPGSJJ-MRNGAQBPSA-N
XLogP13.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.11
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate
CID 91725429
2-[2-(2-phenylphenoxy)ethoxy]ethyl prop-2-enoate
CID 23290048
1-(8-chlorooctoxy)-2-phenylbenzene
CID 70493005
4-(2-phenylphenoxy)butan-1-amine;hydrochloride
CID 3046513
1-octadecoxy-2-phenylbenzene
CID 70983974
4-[4-(2-phenylphenoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139671734
[2-phenyl-6-(6-prop-2-enoyloxyhexoxy)phenyl] benzoate
CID 139987175
3-[2-[2-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]phenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate
CID 68950295
8-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenoxy]octyl prop-2-enoate
CID 54133535
hexyl (2-phenylphenyl) carbonate
CID 67180373
N-methyl-5-(2-phenylphenoxy)pentan-1-amine
CID 3079490
N'-[4-(2-phenylphenoxy)butyl]ethane-1,2-diamine
CID 2299976

Frequently Asked Questions

What is the IUPAC name of bis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate?
The IUPAC name of bis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate (CID 118941078) is bis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate is O=C(/C=C\C(=O)OCCCCCCCCCCCCOc1ccccc1-c1ccccc1)OCCCCCCCCCCCCOc1ccccc1-c1ccccc1.
What is the InChIKey of bis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate?
The InChIKey is RSQNEDHEXPGSJJ-MRNGAQBPSA-N. The full InChI is InChI=1S/C52H68O6/c53-51(57-43-29-15-11-7-3-1-5-9-13-27-41-55-49-37-25-23-35-47(49)45-31-19-17-20-32-45)39-40-52(54)58-44-30-16-12-8-4-2-6-10-14-28-42-56-50-38-26-24-36-48(50)46-33-21-18-22-34-46/h17-26,31-40H,1-16,27-30,41-44H2/b40-39-.
What are the key properties of bis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate?
bis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate has a molecular weight of 789.11 g/mol, XLogP of 13.92, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate is sourced from PubChem (CID 118941078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).