[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate

C56H91NO9 — CID 164591334

IUPAC[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCc1cc(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)cc(COC(=O)OCC2CCCN(CC)C2)c1)OCCCC/C=C\CC
InChIInChI=1S/C56H91NO9/c1-5-9-12-15-18-19-20-21-22-23-24-25-26-27-30-35-53(58)63-46-50-41-51(43-52(42-50)48-66-56(60)65-45-49-34-33-38-57(8-4)44-49)47-64-54(59)36-37-55(61-39-31-28-16-13-10-6-2)62-40-32-29-17-14-11-7-3/h10-11,13-14,18-19,21-22,41-43,49,55H,5-9,12,15-17,20,23-40,44-48H2,1-4H3/b13-10-,14-11-,19-18-,22-21-
InChIKeyUHOBBDVRDXCCLA-ZSDQLALFSA-N
MW922.34 g/mol
LogP14.38
Rot. Bonds40

About [3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate

[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 164591334) has the molecular formula C56H91NO9 and a molecular weight of 922.34 g/mol. Its IUPAC name is [3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID164591334
Molecular FormulaC56H91NO9
Molecular Weight922.34 g/mol
Exact Mass921.67
IUPAC Name[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCc1cc(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)cc(COC(=O)OCC2CCCN(CC)C2)c1)OCCCC/C=C\CC
InChIInChI=1S/C56H91NO9/c1-5-9-12-15-18-19-20-21-22-23-24-25-26-27-30-35-53(58)63-46-50-41-51(43-52(42-50)48-66-56(60)65-45-49-34-33-38-57(8-4)44-49)47-64-54(59)36-37-55(61-39-31-28-16-13-10-6-2)62-40-32-29-17-14-11-7-3/h10-11,13-14,18-19,21-22,41-43,49,55H,5-9,12,15-17,20,23-40,44-48H2,1-4H3/b13-10-,14-11-,19-18-,22-21-
InChIKeyUHOBBDVRDXCCLA-ZSDQLALFSA-N
XLogP14.38
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds40
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.34
LogP ≤ 514.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-5-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[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
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-[(Z)-non-3-enyl] hexanedioate
CID 164591268
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
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
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
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
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
8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-oct-3-ynyl octanedioate
CID 164591220
[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591316
7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-butylnonyl) heptanedioate;6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) hexanedioate;6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) hexanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6-O-undecan-3-yl hexanedioate
CID 167583684
[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(dipropylamino)propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpyrrolidin-3-yl)methoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[2-(1-methylpyrrolidin-2-yl)ethoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 158007347

Frequently Asked Questions

What is the IUPAC name of [3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [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) is [3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate is CC/C=C\CCCCOC(CCC(=O)OCc1cc(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)cc(COC(=O)OCC2CCCN(CC)C2)c1)OCCCC/C=C\CC.
What is the InChIKey of [3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is UHOBBDVRDXCCLA-ZSDQLALFSA-N. The full InChI is InChI=1S/C56H91NO9/c1-5-9-12-15-18-19-20-21-22-23-24-25-26-27-30-35-53(58)63-46-50-41-51(43-52(42-50)48-66-56(60)65-45-49-34-33-38-57(8-4)44-49)47-64-54(59)36-37-55(61-39-31-28-16-13-10-6-2)62-40-32-29-17-14-11-7-3/h10-11,13-14,18-19,21-22,41-43,49,55H,5-9,12,15-17,20,23-40,44-48H2,1-4H3/b13-10-,14-11-,19-18-,22-21-.
What are the key properties of [3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 922.34 g/mol, XLogP of 14.38, 40 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 164591334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).