ethoxyethane;[(9Z,12Z)-octadeca-9,12-dienyl] hydrogen sulfate

C22H44O5S — CID 122436829

IUPACethoxyethane;[(9Z,12Z)-octadeca-9,12-dienyl] hydrogen sulfate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOS(=O)(=O)O.CCOCC
InChIInChI=1S/C18H34O4S.C4H10O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-3-5-4-2/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,19,20,21);3-4H2,1-2H3/b7-6-,10-9-;
InChIKeyAOORLCOKJWQPLS-NBTZWHCOSA-N
MW420.66 g/mol
LogP6.66
Rot. Bonds18

About ethoxyethane;[(9Z,12Z)-octadeca-9,12-dienyl] hydrogen sulfate

ethoxyethane;[(9Z,12Z)-octadeca-9,12-dienyl] hydrogen sulfate (PubChem CID 122436829) has the molecular formula C22H44O5S and a molecular weight of 420.66 g/mol. Its IUPAC name is ethoxyethane;[(9Z,12Z)-octadeca-9,12-dienyl] hydrogen sulfate.

Molecular Properties

Compound Nameethoxyethane;[(9Z,12Z)-octadeca-9,12-dienyl] hydrogen sulfate
PubChem CID122436829
Molecular FormulaC22H44O5S
Molecular Weight420.66 g/mol
Exact Mass420.29
IUPAC Nameethoxyethane;[(9Z,12Z)-octadeca-9,12-dienyl] hydrogen sulfate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOS(=O)(=O)O.CCOCC
InChIInChI=1S/C18H34O4S.C4H10O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-3-5-4-2/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,19,20,21);3-4H2,1-2H3/b7-6-,10-9-;
InChIKeyAOORLCOKJWQPLS-NBTZWHCOSA-N
XLogP6.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.66
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze ethoxyethane;[(9Z,12Z)-octadeca-9,12-dienyl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetradec-9-enyl hydrogen sulfate
CID 123445931
2-octadec-9-enoxyethyl hydrogen sulfate
CID 73000898
hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol
CID 175110005
dodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane
CID 88692322
sodium;azane;dodecyl hydrogen sulfate;ethoxyethane;hydride
CID 173357441
butyl hydrogen sulfate;ethoxyethane
CID 89261917
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
ethane-1,2-diol;ethene;ethoxyethane;nonyl hydrogen sulfate
CID 173151121
ethane-1,2-diol;ethene;ethoxyethane;hexyl hydrogen sulfate
CID 173151171
ethane-1,2-diol;ethene;ethoxyethane;nonyl hydrogen sulfate
CID 173151116
[(Z)-oct-5-enyl] hydrogen sulfate
CID 10058896
ethoxyethane;hexyl hydrogen sulfate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 87749418

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;[(9Z,12Z)-octadeca-9,12-dienyl] hydrogen sulfate?
The IUPAC name of ethoxyethane;[(9Z,12Z)-octadeca-9,12-dienyl] hydrogen sulfate (CID 122436829) is ethoxyethane;[(9Z,12Z)-octadeca-9,12-dienyl] hydrogen sulfate.
What is the SMILES notation for ethoxyethane;[(9Z,12Z)-octadeca-9,12-dienyl] hydrogen sulfate?
The canonical SMILES for ethoxyethane;[(9Z,12Z)-octadeca-9,12-dienyl] hydrogen sulfate is CCCCC/C=C\C/C=C\CCCCCCCCOS(=O)(=O)O.CCOCC.
What is the InChIKey of ethoxyethane;[(9Z,12Z)-octadeca-9,12-dienyl] hydrogen sulfate?
The InChIKey is AOORLCOKJWQPLS-NBTZWHCOSA-N. The full InChI is InChI=1S/C18H34O4S.C4H10O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-3-5-4-2/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,19,20,21);3-4H2,1-2H3/b7-6-,10-9-;.
What are the key properties of ethoxyethane;[(9Z,12Z)-octadeca-9,12-dienyl] hydrogen sulfate?
ethoxyethane;[(9Z,12Z)-octadeca-9,12-dienyl] hydrogen sulfate has a molecular weight of 420.66 g/mol, XLogP of 6.66, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;[(9Z,12Z)-octadeca-9,12-dienyl] hydrogen sulfate is sourced from PubChem (CID 122436829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).