[3-[4,4-bis[(Z)-oct-3-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-[(Z)-hept-3-enoxy]-4-[(Z)-oct-3-enoxy]butanoate

C57H93NO11 — CID 164591364

IUPAC[3-[4,4-bis[(Z)-oct-3-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-[(Z)-hept-3-enoxy]-4-[(Z)-oct-3-enoxy]butanoate
SMILESCCC/C=C\CCOC(CCC(=O)OCc1cc(COC(=O)CCC(OCC/C=C\CCCC)OCC/C=C\CCCC)cc(COC(=O)OCC2CCCN(CC)C2)c1)OCC/C=C\CCCC
InChIInChI=1S/C57H93NO11/c1-6-11-15-19-23-27-38-63-55(62-37-26-22-18-14-9-4)34-32-53(59)66-46-50-41-51(43-52(42-50)48-69-57(61)68-45-49-31-30-36-58(10-5)44-49)47-67-54(60)33-35-56(64-39-28-24-20-16-12-7-2)65-40-29-25-21-17-13-8-3/h18-25,41-43,49,55-56H,6-17,26-40,44-48H2,1-5H3/b22-18-,23-19-,24-20-,25-21-
InChIKeyFEKXEYTVNRLBGL-DZKLMYQDSA-N
MW968.37 g/mol
LogP13.59
Rot. Bonds42

About [3-[4,4-bis[(Z)-oct-3-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-[(Z)-hept-3-enoxy]-4-[(Z)-oct-3-enoxy]butanoate

[3-[4,4-bis[(Z)-oct-3-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-[(Z)-hept-3-enoxy]-4-[(Z)-oct-3-enoxy]butanoate (PubChem CID 164591364) has the molecular formula C57H93NO11 and a molecular weight of 968.37 g/mol. Its IUPAC name is [3-[4,4-bis[(Z)-oct-3-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-[(Z)-hept-3-enoxy]-4-[(Z)-oct-3-enoxy]butanoate.

Molecular Properties

Compound Name[3-[4,4-bis[(Z)-oct-3-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-[(Z)-hept-3-enoxy]-4-[(Z)-oct-3-enoxy]butanoate
PubChem CID164591364
Molecular FormulaC57H93NO11
Molecular Weight968.37 g/mol
Exact Mass967.67
IUPAC Name[3-[4,4-bis[(Z)-oct-3-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-[(Z)-hept-3-enoxy]-4-[(Z)-oct-3-enoxy]butanoate
SMILESCCC/C=C\CCOC(CCC(=O)OCc1cc(COC(=O)CCC(OCC/C=C\CCCC)OCC/C=C\CCCC)cc(COC(=O)OCC2CCCN(CC)C2)c1)OCC/C=C\CCCC
InChIInChI=1S/C57H93NO11/c1-6-11-15-19-23-27-38-63-55(62-37-26-22-18-14-9-4)34-32-53(59)66-46-50-41-51(43-52(42-50)48-69-57(61)68-45-49-31-30-36-58(10-5)44-49)47-67-54(60)33-35-56(64-39-28-24-20-16-12-7-2)65-40-29-25-21-17-13-8-3/h18-25,41-43,49,55-56H,6-17,26-40,44-48H2,1-5H3/b22-18-,23-19-,24-20-,25-21-
InChIKeyFEKXEYTVNRLBGL-DZKLMYQDSA-N
XLogP13.59
TPSA128.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.37
LogP ≤ 513.59
H-Bond Donors ≤ 50
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3-[4,4-bis[(Z)-oct-3-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-[(Z)-hept-3-enoxy]-4-[(Z)-oct-3-enoxy]butanoate with MolForge

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Related Compounds

[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591334
[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-hept-3-ynoxy-4-oct-3-ynoxybutanoate
CID 164591339
6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-oct-3-enyl] hexanedioate
CID 164591251
8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-dec-4-enyl] octanedioate
CID 164591170
7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) heptanedioate
CID 164591182
6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] hexanedioate;ethane
CID 164591221
1-O-(3-butylnonyl) 7-O-[2-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-3-[4-oct-5-enoxy-4-[(Z)-oct-5-enoxy]butanoyl]oxypropyl] heptanedioate
CID 164591281
7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-butylnonyl) heptanedioate
CID 167540655
[2-[6,6-bis[(E)-non-2-enoxy]hexanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6,6-bis[(E)-non-2-enoxy]hexanoate
CID 164591259
[3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyldecoxy)acetate
CID 174145850
[3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyloctoxy)acetate
CID 174145860
8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-non-2-ynyl octanedioate
CID 164591236

Frequently Asked Questions

What is the IUPAC name of [3-[4,4-bis[(Z)-oct-3-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-[(Z)-hept-3-enoxy]-4-[(Z)-oct-3-enoxy]butanoate?
The IUPAC name of [3-[4,4-bis[(Z)-oct-3-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-[(Z)-hept-3-enoxy]-4-[(Z)-oct-3-enoxy]butanoate (CID 164591364) is [3-[4,4-bis[(Z)-oct-3-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-[(Z)-hept-3-enoxy]-4-[(Z)-oct-3-enoxy]butanoate.
What is the SMILES notation for [3-[4,4-bis[(Z)-oct-3-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-[(Z)-hept-3-enoxy]-4-[(Z)-oct-3-enoxy]butanoate?
The canonical SMILES for [3-[4,4-bis[(Z)-oct-3-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-[(Z)-hept-3-enoxy]-4-[(Z)-oct-3-enoxy]butanoate is CCC/C=C\CCOC(CCC(=O)OCc1cc(COC(=O)CCC(OCC/C=C\CCCC)OCC/C=C\CCCC)cc(COC(=O)OCC2CCCN(CC)C2)c1)OCC/C=C\CCCC.
What is the InChIKey of [3-[4,4-bis[(Z)-oct-3-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-[(Z)-hept-3-enoxy]-4-[(Z)-oct-3-enoxy]butanoate?
The InChIKey is FEKXEYTVNRLBGL-DZKLMYQDSA-N. The full InChI is InChI=1S/C57H93NO11/c1-6-11-15-19-23-27-38-63-55(62-37-26-22-18-14-9-4)34-32-53(59)66-46-50-41-51(43-52(42-50)48-69-57(61)68-45-49-31-30-36-58(10-5)44-49)47-67-54(60)33-35-56(64-39-28-24-20-16-12-7-2)65-40-29-25-21-17-13-8-3/h18-25,41-43,49,55-56H,6-17,26-40,44-48H2,1-5H3/b22-18-,23-19-,24-20-,25-21-.
What are the key properties of [3-[4,4-bis[(Z)-oct-3-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-[(Z)-hept-3-enoxy]-4-[(Z)-oct-3-enoxy]butanoate?
[3-[4,4-bis[(Z)-oct-3-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-[(Z)-hept-3-enoxy]-4-[(Z)-oct-3-enoxy]butanoate has a molecular weight of 968.37 g/mol, XLogP of 13.59, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4,4-bis[(Z)-oct-3-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-[(Z)-hept-3-enoxy]-4-[(Z)-oct-3-enoxy]butanoate is sourced from PubChem (CID 164591364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).