2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-11-nonoxyundec-8-enoate;(Z)-11-nonoxyundec-8-enoic acid

C46H88O9 — CID 159397818

IUPAC2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-11-nonoxyundec-8-enoate;(Z)-11-nonoxyundec-8-enoic acid
SMILESCCCCCCCCCOCC/C=C\CCCCCCC(=O)O.CCCCCCCCCOCC/C=C\CCCCCCC(=O)OCCOCCOCCO
InChIInChI=1S/C26H50O6.C20H38O3/c1-2-3-4-5-9-12-15-19-29-20-16-13-10-7-6-8-11-14-17-26(28)32-25-24-31-23-22-30-21-18-27;1-2-3-4-5-9-12-15-18-23-19-16-13-10-7-6-8-11-14-17-20(21)22/h10,13,27H,2-9,11-12,14-25H2,1H3;10,13H,2-9,11-12,14-19H2,1H3,(H,21,22)/b2*13-10-
InChIKeyLMYMFNPKFGPWTG-GLLPHPDXSA-N
MW785.20 g/mol
LogP11.73
Rot. Bonds44

About 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-11-nonoxyundec-8-enoate;(Z)-11-nonoxyundec-8-enoic acid

2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-11-nonoxyundec-8-enoate;(Z)-11-nonoxyundec-8-enoic acid (PubChem CID 159397818) has the molecular formula C46H88O9 and a molecular weight of 785.20 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-11-nonoxyundec-8-enoate;(Z)-11-nonoxyundec-8-enoic acid.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-11-nonoxyundec-8-enoate;(Z)-11-nonoxyundec-8-enoic acid
PubChem CID159397818
Molecular FormulaC46H88O9
Molecular Weight785.20 g/mol
Exact Mass784.64
IUPAC Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-11-nonoxyundec-8-enoate;(Z)-11-nonoxyundec-8-enoic acid
SMILESCCCCCCCCCOCC/C=C\CCCCCCC(=O)O.CCCCCCCCCOCC/C=C\CCCCCCC(=O)OCCOCCOCCO
InChIInChI=1S/C26H50O6.C20H38O3/c1-2-3-4-5-9-12-15-19-29-20-16-13-10-7-6-8-11-14-17-26(28)32-25-24-31-23-22-30-21-18-27;1-2-3-4-5-9-12-15-18-23-19-16-13-10-7-6-8-11-14-17-20(21)22/h10,13,27H,2-9,11-12,14-25H2,1H3;10,13H,2-9,11-12,14-19H2,1H3,(H,21,22)/b2*13-10-
InChIKeyLMYMFNPKFGPWTG-GLLPHPDXSA-N
XLogP11.73
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.20
LogP ≤ 511.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-11-nonoxyundec-8-enoate;(Z)-11-nonoxyundec-8-enoic acid with MolForge

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Related Compounds

2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid
CID 161339452
2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate
CID 22179243
2-(2-hydroxyethoxy)ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 140796459
28-icos-13-enoyloxyoctacosanoic acid
CID 166098257
19-icos-11-enoyloxynonadecanoic acid
CID 170564328
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-11-nonoxyundec-8-enoate;(Z)-11-nonoxyundec-8-enoic acid?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-11-nonoxyundec-8-enoate;(Z)-11-nonoxyundec-8-enoic acid (CID 159397818) is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-11-nonoxyundec-8-enoate;(Z)-11-nonoxyundec-8-enoic acid.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-11-nonoxyundec-8-enoate;(Z)-11-nonoxyundec-8-enoic acid?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-11-nonoxyundec-8-enoate;(Z)-11-nonoxyundec-8-enoic acid is CCCCCCCCCOCC/C=C\CCCCCCC(=O)O.CCCCCCCCCOCC/C=C\CCCCCCC(=O)OCCOCCOCCO.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-11-nonoxyundec-8-enoate;(Z)-11-nonoxyundec-8-enoic acid?
The InChIKey is LMYMFNPKFGPWTG-GLLPHPDXSA-N. The full InChI is InChI=1S/C26H50O6.C20H38O3/c1-2-3-4-5-9-12-15-19-29-20-16-13-10-7-6-8-11-14-17-26(28)32-25-24-31-23-22-30-21-18-27;1-2-3-4-5-9-12-15-18-23-19-16-13-10-7-6-8-11-14-17-20(21)22/h10,13,27H,2-9,11-12,14-25H2,1H3;10,13H,2-9,11-12,14-19H2,1H3,(H,21,22)/b2*13-10-.
What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-11-nonoxyundec-8-enoate;(Z)-11-nonoxyundec-8-enoic acid?
2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-11-nonoxyundec-8-enoate;(Z)-11-nonoxyundec-8-enoic acid has a molecular weight of 785.20 g/mol, XLogP of 11.73, 44 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-11-nonoxyundec-8-enoate;(Z)-11-nonoxyundec-8-enoic acid is sourced from PubChem (CID 159397818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).