2-octadec-9-enoxyethyl hydrogen sulfate

C20H40O5S — CID 73000898

IUPAC2-octadec-9-enoxyethyl hydrogen sulfate
SMILESCCCCCCCCC=CCCCCCCCCOCCOS(=O)(=O)O
InChIInChI=1S/C20H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-25-26(21,22)23/h9-10H,2-8,11-20H2,1H3,(H,21,22,23)
InChIKeyLDTCTAGTAXFWGB-UHFFFAOYSA-N
MW392.60 g/mol
LogP5.86
Rot. Bonds20

About 2-octadec-9-enoxyethyl hydrogen sulfate

2-octadec-9-enoxyethyl hydrogen sulfate (PubChem CID 73000898) has the molecular formula C20H40O5S and a molecular weight of 392.60 g/mol. Its IUPAC name is 2-octadec-9-enoxyethyl hydrogen sulfate.

Molecular Properties

Compound Name2-octadec-9-enoxyethyl hydrogen sulfate
PubChem CID73000898
Molecular FormulaC20H40O5S
Molecular Weight392.60 g/mol
Exact Mass392.26
IUPAC Name2-octadec-9-enoxyethyl hydrogen sulfate
SMILESCCCCCCCCC=CCCCCCCCCOCCOS(=O)(=O)O
InChIInChI=1S/C20H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-25-26(21,22)23/h9-10H,2-8,11-20H2,1H3,(H,21,22,23)
InChIKeyLDTCTAGTAXFWGB-UHFFFAOYSA-N
XLogP5.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.60
LogP ≤ 55.86
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'}

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 14151438
2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate
CID 21351862
2-(2-octadecoxyethoxy)ethyl hydrogen sulfate
CID 100956617
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 11274827
sodium 2-dodecoxyethyl hydrogen sulfate
CID 23618880
CID 171000795
CID 171000795
tetradec-9-enyl hydrogen sulfate
CID 123445931
4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butyl hydrogen sulfate
CID 87407743
2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate
CID 118057476
hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol
CID 175110005
ethoxyethane;[(9Z,12Z)-octadeca-9,12-dienyl] hydrogen sulfate
CID 122436829
2-[2-(2-butoxyethoxy)ethoxy]ethyl hydrogen sulfate
CID 150612301

Frequently Asked Questions

What is the IUPAC name of 2-octadec-9-enoxyethyl hydrogen sulfate?
The IUPAC name of 2-octadec-9-enoxyethyl hydrogen sulfate (CID 73000898) is 2-octadec-9-enoxyethyl hydrogen sulfate.
What is the SMILES notation for 2-octadec-9-enoxyethyl hydrogen sulfate?
The canonical SMILES for 2-octadec-9-enoxyethyl hydrogen sulfate is CCCCCCCCC=CCCCCCCCCOCCOS(=O)(=O)O.
What is the InChIKey of 2-octadec-9-enoxyethyl hydrogen sulfate?
The InChIKey is LDTCTAGTAXFWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-25-26(21,22)23/h9-10H,2-8,11-20H2,1H3,(H,21,22,23).
What are the key properties of 2-octadec-9-enoxyethyl hydrogen sulfate?
2-octadec-9-enoxyethyl hydrogen sulfate has a molecular weight of 392.60 g/mol, XLogP of 5.86, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadec-9-enoxyethyl hydrogen sulfate is sourced from PubChem (CID 73000898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).