2-(2-ethoxyethoxy)ethyl hexadec-1-ynoxy sulfate

C22H42O7S — CID 142735603

IUPAC2-(2-ethoxyethoxy)ethyl hexadec-1-ynoxy sulfate
SMILESCCCCCCCCCCCCCCC#COOS(=O)(=O)OCCOCCOCC
InChIInChI=1S/C22H42O7S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-29-30(23,24)28-22-21-26-20-19-25-4-2/h3-16,19-22H2,1-2H3
InChIKeyVESQUXVCSTUUBW-UHFFFAOYSA-N
MW450.64 g/mol
LogP5.30
Rot. Bonds22

About 2-(2-ethoxyethoxy)ethyl hexadec-1-ynoxy sulfate

2-(2-ethoxyethoxy)ethyl hexadec-1-ynoxy sulfate (PubChem CID 142735603) has the molecular formula C22H42O7S and a molecular weight of 450.64 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)ethyl hexadec-1-ynoxy sulfate.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)ethyl hexadec-1-ynoxy sulfate
PubChem CID142735603
Molecular FormulaC22H42O7S
Molecular Weight450.64 g/mol
Exact Mass450.27
IUPAC Name2-(2-ethoxyethoxy)ethyl hexadec-1-ynoxy sulfate
SMILESCCCCCCCCCCCCCCC#COOS(=O)(=O)OCCOCCOCC
InChIInChI=1S/C22H42O7S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-29-30(23,24)28-22-21-26-20-19-25-4-2/h3-16,19-22H2,1-2H3
InChIKeyVESQUXVCSTUUBW-UHFFFAOYSA-N
XLogP5.30
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.64
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxyethoxy)ethyl octadec-1-ynoxy sulfate
CID 142735551
2-ethoxyethyl undecoxy sulfate
CID 142735566
hex-1-ynoxy 2-ethoxyethanesulfonate
CID 122612300
2-[2-[2-(2-hexadec-1-ynoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate
CID 151537077
octadec-1-ynoxy hydrogen sulfate
CID 142735536
dodec-1-ynoxy hydrogen sulfate
CID 142735539
2-[2-(2-tetradec-1-ynoxyethoxy)ethoxy]ethanesulfonic acid
CID 122612142
CID 88731684
CID 88731684
CID 87817922
CID 87817922
1-(2-ethoxyethoxy)oct-2-yne
CID 169324331
ethyl hexoxy sulfate
CID 174871914
bis(3-hexoxypropyl) sulfate
CID 139845289

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)ethyl hexadec-1-ynoxy sulfate?
The IUPAC name of 2-(2-ethoxyethoxy)ethyl hexadec-1-ynoxy sulfate (CID 142735603) is 2-(2-ethoxyethoxy)ethyl hexadec-1-ynoxy sulfate.
What is the SMILES notation for 2-(2-ethoxyethoxy)ethyl hexadec-1-ynoxy sulfate?
The canonical SMILES for 2-(2-ethoxyethoxy)ethyl hexadec-1-ynoxy sulfate is CCCCCCCCCCCCCCC#COOS(=O)(=O)OCCOCCOCC.
What is the InChIKey of 2-(2-ethoxyethoxy)ethyl hexadec-1-ynoxy sulfate?
The InChIKey is VESQUXVCSTUUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O7S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-29-30(23,24)28-22-21-26-20-19-25-4-2/h3-16,19-22H2,1-2H3.
What are the key properties of 2-(2-ethoxyethoxy)ethyl hexadec-1-ynoxy sulfate?
2-(2-ethoxyethoxy)ethyl hexadec-1-ynoxy sulfate has a molecular weight of 450.64 g/mol, XLogP of 5.30, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)ethyl hexadec-1-ynoxy sulfate is sourced from PubChem (CID 142735603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).