2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid

C46H88O7 — CID 161339452

IUPAC2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCCCCC
InChIInChI=1S/C28H54O5.C18H34O2/c1-3-5-7-9-11-13-15-17-19-21-27(29)32-25-23-31-24-26-33-28(30)22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-26H2,1-2H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b;10-9-
InChIKeyVMLYXOWPSKUMEB-SVMKZPJVSA-N
MW753.20 g/mol
LogP14.04
Rot. Bonds41

About 2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid

2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid (PubChem CID 161339452) has the molecular formula C46H88O7 and a molecular weight of 753.20 g/mol. Its IUPAC name is 2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid
PubChem CID161339452
Molecular FormulaC46H88O7
Molecular Weight753.20 g/mol
Exact Mass752.65
IUPAC Name2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCCCCC
InChIInChI=1S/C28H54O5.C18H34O2/c1-3-5-7-9-11-13-15-17-19-21-27(29)32-25-23-31-24-26-33-28(30)22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-26H2,1-2H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b;10-9-
InChIKeyVMLYXOWPSKUMEB-SVMKZPJVSA-N
XLogP14.04
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.20
LogP ≤ 514.04
H-Bond Donors ≤ 51
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
dioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid)
CID 157244345
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
2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate
CID 88956747

Frequently Asked Questions

What is the IUPAC name of 2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid?
The IUPAC name of 2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid (CID 161339452) is 2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid.
What is the SMILES notation for 2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid?
The canonical SMILES for 2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCCCCC.
What is the InChIKey of 2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid?
The InChIKey is VMLYXOWPSKUMEB-SVMKZPJVSA-N. The full InChI is InChI=1S/C28H54O5.C18H34O2/c1-3-5-7-9-11-13-15-17-19-21-27(29)32-25-23-31-24-26-33-28(30)22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-26H2,1-2H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b;10-9-.
What are the key properties of 2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid?
2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid has a molecular weight of 753.20 g/mol, XLogP of 14.04, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 161339452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).