dioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid)

C64H122O8 — CID 157244345

IUPACdioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid)
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C28H54O4.2C18H34O2/c1-3-5-7-9-17-21-25-31-27(29)23-19-15-13-11-12-14-16-20-24-28(30)32-26-22-18-10-8-6-4-2;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-26H2,1-2H3;2*9-10H,2-8,11-17H2,1H3,(H,19,20)/b;2*10-9-
InChIKeyAVORLFSDDANLAM-QHZLVCOXSA-N
MW1019.67 g/mol
LogP20.91
Rot. Bonds55

About dioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid)

dioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid) (PubChem CID 157244345) has the molecular formula C64H122O8 and a molecular weight of 1019.67 g/mol. Its IUPAC name is dioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid).

Molecular Properties

Compound Namedioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid)
PubChem CID157244345
Molecular FormulaC64H122O8
Molecular Weight1019.67 g/mol
Exact Mass1018.91
IUPAC Namedioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid)
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C28H54O4.2C18H34O2/c1-3-5-7-9-17-21-25-31-27(29)23-19-15-13-11-12-14-16-20-24-28(30)32-26-22-18-10-8-6-4-2;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-26H2,1-2H3;2*9-10H,2-8,11-17H2,1H3,(H,19,20)/b;2*10-9-
InChIKeyAVORLFSDDANLAM-QHZLVCOXSA-N
XLogP20.91
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds55
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.67
LogP ≤ 520.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

17-docos-13-enoyloxyheptadecanoic acid
CID 166098020
27-tetracos-15-enoyloxyheptacosanoic acid
CID 166098088
27-octadec-9-enoyloxyheptacosanoic acid
CID 54307945
12-icos-13-enoyloxydodecanoic acid
CID 166098152
10-octadec-9-enoxy-10-oxodecanoic acid
CID 162351314
33-icos-13-enoyloxytritriacontanoic acid
CID 166098133
15-[(Z)-nonadec-10-enoyl]oxypentadecanoic acid
CID 171117672
30-icos-13-enoyloxytriacontanoic acid
CID 166098023
(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate
CID 88508616
38-icos-13-enoyloxyoctatriacontanoic acid
CID 166097610
28-icos-13-enoyloxyoctacosanoic acid
CID 166098257
19-icos-11-enoyloxynonadecanoic acid
CID 170564328

Frequently Asked Questions

What is the IUPAC name of dioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid)?
The IUPAC name of dioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid) (CID 157244345) is dioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid).
What is the SMILES notation for dioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid)?
The canonical SMILES for dioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid) is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCC.
What is the InChIKey of dioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid)?
The InChIKey is AVORLFSDDANLAM-QHZLVCOXSA-N. The full InChI is InChI=1S/C28H54O4.2C18H34O2/c1-3-5-7-9-17-21-25-31-27(29)23-19-15-13-11-12-14-16-20-24-28(30)32-26-22-18-10-8-6-4-2;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-26H2,1-2H3;2*9-10H,2-8,11-17H2,1H3,(H,19,20)/b;2*10-9-.
What are the key properties of dioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid)?
dioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid) has a molecular weight of 1019.67 g/mol, XLogP of 20.91, 55 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid) is sourced from PubChem (CID 157244345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).