bis[(E)-oct-5-enyl] sulfate

C16H30O4S — CID 20847790

IUPACbis[(E)-oct-5-enyl] sulfate
SMILESCC/C=C/CCCCOS(=O)(=O)OCCCC/C=C/CC
InChIInChI=1S/C16H30O4S/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2/h5-8H,3-4,9-16H2,1-2H3/b7-5+,8-6+
InChIKeyOHOJETOPWAIHJA-KQQUZDAGSA-N
MW318.48 g/mol
LogP4.54
Rot. Bonds14

About bis[(E)-oct-5-enyl] sulfate

bis[(E)-oct-5-enyl] sulfate (PubChem CID 20847790) has the molecular formula C16H30O4S and a molecular weight of 318.48 g/mol. Its IUPAC name is bis[(E)-oct-5-enyl] sulfate.

Molecular Properties

Compound Namebis[(E)-oct-5-enyl] sulfate
PubChem CID20847790
Molecular FormulaC16H30O4S
Molecular Weight318.48 g/mol
Exact Mass318.19
IUPAC Namebis[(E)-oct-5-enyl] sulfate
SMILESCC/C=C/CCCCOS(=O)(=O)OCCCC/C=C/CC
InChIInChI=1S/C16H30O4S/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2/h5-8H,3-4,9-16H2,1-2H3/b7-5+,8-6+
InChIKeyOHOJETOPWAIHJA-KQQUZDAGSA-N
XLogP4.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(Z)-oct-5-enyl] hydrogen sulfate
CID 10058896
ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate
CID 87463338
2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate
CID 87905758
icos-11-enyl methanesulfonate
CID 123465441
[(Z)-icos-11-enyl] methanesulfonate
CID 86699632
(3E,16E)-nonadeca-3,16-diene
CID 157471321
tetradec-9-enyl hydrogen sulfate
CID 123445931
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate
CID 14189671
pentyl undecyl sulfate
CID 174900896
ditetracosyl sulfate
CID 101286725
(E)-18-ethoxyoctadec-3-ene
CID 6437683
dec-4-enyl methanesulfonate
CID 123139134

Frequently Asked Questions

What is the IUPAC name of bis[(E)-oct-5-enyl] sulfate?
The IUPAC name of bis[(E)-oct-5-enyl] sulfate (CID 20847790) is bis[(E)-oct-5-enyl] sulfate.
What is the SMILES notation for bis[(E)-oct-5-enyl] sulfate?
The canonical SMILES for bis[(E)-oct-5-enyl] sulfate is CC/C=C/CCCCOS(=O)(=O)OCCCC/C=C/CC.
What is the InChIKey of bis[(E)-oct-5-enyl] sulfate?
The InChIKey is OHOJETOPWAIHJA-KQQUZDAGSA-N. The full InChI is InChI=1S/C16H30O4S/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2/h5-8H,3-4,9-16H2,1-2H3/b7-5+,8-6+.
What are the key properties of bis[(E)-oct-5-enyl] sulfate?
bis[(E)-oct-5-enyl] sulfate has a molecular weight of 318.48 g/mol, XLogP of 4.54, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-oct-5-enyl] sulfate is sourced from PubChem (CID 20847790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).