dodecyl hydrogen sulfate;ethoxyethane;octadecanoic acid

C34H72O7S — CID 87988893

IUPACdodecyl hydrogen sulfate;ethoxyethane;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCOS(=O)(=O)O.CCOCC
InChIInChI=1S/C18H36O2.C12H26O4S.C4H10O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-5-4-2/h2-17H2,1H3,(H,19,20);2-12H2,1H3,(H,13,14,15);3-4H2,1-2H3
InChIKeySOSGQOPRMLBTAO-UHFFFAOYSA-N
MW625.01 g/mol
LogP11.10
Rot. Bonds30

About dodecyl hydrogen sulfate;ethoxyethane;octadecanoic acid

dodecyl hydrogen sulfate;ethoxyethane;octadecanoic acid (PubChem CID 87988893) has the molecular formula C34H72O7S and a molecular weight of 625.01 g/mol. Its IUPAC name is dodecyl hydrogen sulfate;ethoxyethane;octadecanoic acid.

Molecular Properties

Compound Namedodecyl hydrogen sulfate;ethoxyethane;octadecanoic acid
PubChem CID87988893
Molecular FormulaC34H72O7S
Molecular Weight625.01 g/mol
Exact Mass624.50
IUPAC Namedodecyl hydrogen sulfate;ethoxyethane;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCOS(=O)(=O)O.CCOCC
InChIInChI=1S/C18H36O2.C12H26O4S.C4H10O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-5-4-2/h2-17H2,1H3,(H,19,20);2-12H2,1H3,(H,13,14,15);3-4H2,1-2H3
InChIKeySOSGQOPRMLBTAO-UHFFFAOYSA-N
XLogP11.10
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.01
LogP ≤ 511.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;dodecyl hydrogen sulfate;hydride;octadecanoic acid
CID 174338183
dodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane
CID 88692322
sodium;azane;dodecyl hydrogen sulfate;ethoxyethane;hydride
CID 173357441
6-decoxysulfonyloxyhexanoic acid
CID 87732084
5-oxononadecyl hydrogen sulfate
CID 175694233
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
ethoxyethane;hexyl hydrogen sulfate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 87749418
CID 87182380
CID 87182380

Frequently Asked Questions

What is the IUPAC name of dodecyl hydrogen sulfate;ethoxyethane;octadecanoic acid?
The IUPAC name of dodecyl hydrogen sulfate;ethoxyethane;octadecanoic acid (CID 87988893) is dodecyl hydrogen sulfate;ethoxyethane;octadecanoic acid.
What is the SMILES notation for dodecyl hydrogen sulfate;ethoxyethane;octadecanoic acid?
The canonical SMILES for dodecyl hydrogen sulfate;ethoxyethane;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCOS(=O)(=O)O.CCOCC.
What is the InChIKey of dodecyl hydrogen sulfate;ethoxyethane;octadecanoic acid?
The InChIKey is SOSGQOPRMLBTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C12H26O4S.C4H10O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-5-4-2/h2-17H2,1H3,(H,19,20);2-12H2,1H3,(H,13,14,15);3-4H2,1-2H3.
What are the key properties of dodecyl hydrogen sulfate;ethoxyethane;octadecanoic acid?
dodecyl hydrogen sulfate;ethoxyethane;octadecanoic acid has a molecular weight of 625.01 g/mol, XLogP of 11.10, 30 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl hydrogen sulfate;ethoxyethane;octadecanoic acid is sourced from PubChem (CID 87988893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).