bis((Z)-but-2-ene);ethanol;[4-[2-[(2E)-2-[(Z)-3-(8-prop-2-enoyloxyoctoxy)prop-1-enyl]penta-2,4-dienoyl]oxyethyl]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate

C55H80O11 — CID 142377326

IUPACbis((Z)-but-2-ene);ethanol;[4-[2-[(2E)-2-[(Z)-3-(8-prop-2-enoyloxyoctoxy)prop-1-enyl]penta-2,4-dienoyl]oxyethyl]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate
SMILESC/C=C\C.C/C=C\C.C=C/C=C(\C=C/COCCCCCCCCOC(=O)C=C)C(=O)OCCc1ccc(OC(=O)c2ccc(OCCCCCCCCOC(=O)C=C)cc2)cc1.CCO
InChIInChI=1S/C45H58O10.2C4H8.C2H6O/c1-4-20-38(21-19-32-50-31-15-11-7-8-13-17-34-52-42(46)5-2)44(48)54-36-30-37-22-26-41(27-23-37)55-45(49)39-24-28-40(29-25-39)51-33-16-12-9-10-14-18-35-53-43(47)6-3;2*1-3-4-2;1-2-3/h4-6,19-29H,1-3,7-18,30-36H2;2*3-4H,1-2H3;3H,2H2,1H3/b21-19-,38-20+;2*4-3-;
InChIKeyUWWSVACNZUPCFC-UZRSQOIPSA-N
MW917.23 g/mol
LogP12.36
Rot. Bonds31

About bis((Z)-but-2-ene);ethanol;[4-[2-[(2E)-2-[(Z)-3-(8-prop-2-enoyloxyoctoxy)prop-1-enyl]penta-2,4-dienoyl]oxyethyl]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate

bis((Z)-but-2-ene);ethanol;[4-[2-[(2E)-2-[(Z)-3-(8-prop-2-enoyloxyoctoxy)prop-1-enyl]penta-2,4-dienoyl]oxyethyl]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate (PubChem CID 142377326) has the molecular formula C55H80O11 and a molecular weight of 917.23 g/mol. Its IUPAC name is bis((Z)-but-2-ene);ethanol;[4-[2-[(2E)-2-[(Z)-3-(8-prop-2-enoyloxyoctoxy)prop-1-enyl]penta-2,4-dienoyl]oxyethyl]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate.

Molecular Properties

Compound Namebis((Z)-but-2-ene);ethanol;[4-[2-[(2E)-2-[(Z)-3-(8-prop-2-enoyloxyoctoxy)prop-1-enyl]penta-2,4-dienoyl]oxyethyl]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate
PubChem CID142377326
Molecular FormulaC55H80O11
Molecular Weight917.23 g/mol
Exact Mass916.57
IUPAC Namebis((Z)-but-2-ene);ethanol;[4-[2-[(2E)-2-[(Z)-3-(8-prop-2-enoyloxyoctoxy)prop-1-enyl]penta-2,4-dienoyl]oxyethyl]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate
SMILESC/C=C\C.C/C=C\C.C=C/C=C(\C=C/COCCCCCCCCOC(=O)C=C)C(=O)OCCc1ccc(OC(=O)c2ccc(OCCCCCCCCOC(=O)C=C)cc2)cc1.CCO
InChIInChI=1S/C45H58O10.2C4H8.C2H6O/c1-4-20-38(21-19-32-50-31-15-11-7-8-13-17-34-52-42(46)5-2)44(48)54-36-30-37-22-26-41(27-23-37)55-45(49)39-24-28-40(29-25-39)51-33-16-12-9-10-14-18-35-53-43(47)6-3;2*1-3-4-2;1-2-3/h4-6,19-29H,1-3,7-18,30-36H2;2*3-4H,1-2H3;3H,2H2,1H3/b21-19-,38-20+;2*4-3-;
InChIKeyUWWSVACNZUPCFC-UZRSQOIPSA-N
XLogP12.36
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.23
LogP ≤ 512.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze bis((Z)-but-2-ene);ethanol;[4-[2-[(2E)-2-[(Z)-3-(8-prop-2-enoyloxyoctoxy)prop-1-enyl]penta-2,4-dienoyl]oxyethyl]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate with MolForge

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Related Compounds

[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[4-[4-(3-prop-2-enoxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoxypropoxy)benzoate;2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 157356847
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate
CID 90048613
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118423674
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 20789540
[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154601614
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59386505
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-hexoxybenzoate
CID 59386488

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-ene);ethanol;[4-[2-[(2E)-2-[(Z)-3-(8-prop-2-enoyloxyoctoxy)prop-1-enyl]penta-2,4-dienoyl]oxyethyl]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate?
The IUPAC name of bis((Z)-but-2-ene);ethanol;[4-[2-[(2E)-2-[(Z)-3-(8-prop-2-enoyloxyoctoxy)prop-1-enyl]penta-2,4-dienoyl]oxyethyl]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate (CID 142377326) is bis((Z)-but-2-ene);ethanol;[4-[2-[(2E)-2-[(Z)-3-(8-prop-2-enoyloxyoctoxy)prop-1-enyl]penta-2,4-dienoyl]oxyethyl]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate.
What is the SMILES notation for bis((Z)-but-2-ene);ethanol;[4-[2-[(2E)-2-[(Z)-3-(8-prop-2-enoyloxyoctoxy)prop-1-enyl]penta-2,4-dienoyl]oxyethyl]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate?
The canonical SMILES for bis((Z)-but-2-ene);ethanol;[4-[2-[(2E)-2-[(Z)-3-(8-prop-2-enoyloxyoctoxy)prop-1-enyl]penta-2,4-dienoyl]oxyethyl]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate is C/C=C\C.C/C=C\C.C=C/C=C(\C=C/COCCCCCCCCOC(=O)C=C)C(=O)OCCc1ccc(OC(=O)c2ccc(OCCCCCCCCOC(=O)C=C)cc2)cc1.CCO.
What is the InChIKey of bis((Z)-but-2-ene);ethanol;[4-[2-[(2E)-2-[(Z)-3-(8-prop-2-enoyloxyoctoxy)prop-1-enyl]penta-2,4-dienoyl]oxyethyl]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate?
The InChIKey is UWWSVACNZUPCFC-UZRSQOIPSA-N. The full InChI is InChI=1S/C45H58O10.2C4H8.C2H6O/c1-4-20-38(21-19-32-50-31-15-11-7-8-13-17-34-52-42(46)5-2)44(48)54-36-30-37-22-26-41(27-23-37)55-45(49)39-24-28-40(29-25-39)51-33-16-12-9-10-14-18-35-53-43(47)6-3;2*1-3-4-2;1-2-3/h4-6,19-29H,1-3,7-18,30-36H2;2*3-4H,1-2H3;3H,2H2,1H3/b21-19-,38-20+;2*4-3-;.
What are the key properties of bis((Z)-but-2-ene);ethanol;[4-[2-[(2E)-2-[(Z)-3-(8-prop-2-enoyloxyoctoxy)prop-1-enyl]penta-2,4-dienoyl]oxyethyl]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate?
bis((Z)-but-2-ene);ethanol;[4-[2-[(2E)-2-[(Z)-3-(8-prop-2-enoyloxyoctoxy)prop-1-enyl]penta-2,4-dienoyl]oxyethyl]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate has a molecular weight of 917.23 g/mol, XLogP of 12.36, 31 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-ene);ethanol;[4-[2-[(2E)-2-[(Z)-3-(8-prop-2-enoyloxyoctoxy)prop-1-enyl]penta-2,4-dienoyl]oxyethyl]phenyl] 4-(8-prop-2-enoyloxyoctoxy)benzoate is sourced from PubChem (CID 142377326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).