ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate

C36H74O5S — CID 87463338

IUPACethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate
SMILESCCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)OCCCCCCCCCCCCCCCC.CCO
InChIInChI=1S/C34H68O4S.C2H6O/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38-39(35,36)37-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;1-2-3/h17,19H,3-16,18,20-34H2,1-2H3;3H,2H2,1H3/b19-17-;
InChIKeyHRKLVADFTBVPAC-HGMLFDQWSA-N
MW619.05 g/mol
LogP11.78
Rot. Bonds33

About ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate

ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate (PubChem CID 87463338) has the molecular formula C36H74O5S and a molecular weight of 619.05 g/mol. Its IUPAC name is ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate.

Molecular Properties

Compound Nameethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate
PubChem CID87463338
Molecular FormulaC36H74O5S
Molecular Weight619.05 g/mol
Exact Mass618.53
IUPAC Nameethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate
SMILESCCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)OCCCCCCCCCCCCCCCC.CCO
InChIInChI=1S/C34H68O4S.C2H6O/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38-39(35,36)37-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;1-2-3/h17,19H,3-16,18,20-34H2,1-2H3;3H,2H2,1H3/b19-17-;
InChIKeyHRKLVADFTBVPAC-HGMLFDQWSA-N
XLogP11.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.05
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate
CID 87905758
[(Z)-octadec-9-enyl] hydroxymethanesulfonate
CID 174791093
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
icos-11-enyl methanesulfonate
CID 123465441
[(Z)-icos-11-enyl] methanesulfonate
CID 86699632
hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol
CID 175110005
bis[(E)-oct-5-enyl] sulfate
CID 20847790
dodecyl 12-hydroxydodecyl sulfate
CID 54032685
butyl hexadecyl sulfate
CID 174632644
azanium didodecyl sulfate
CID 23617704
magnesium dihexyl sulfate
CID 21125103

Frequently Asked Questions

What is the IUPAC name of ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate?
The IUPAC name of ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate (CID 87463338) is ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate.
What is the SMILES notation for ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate?
The canonical SMILES for ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate is CCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)OCCCCCCCCCCCCCCCC.CCO.
What is the InChIKey of ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate?
The InChIKey is HRKLVADFTBVPAC-HGMLFDQWSA-N. The full InChI is InChI=1S/C34H68O4S.C2H6O/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38-39(35,36)37-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;1-2-3/h17,19H,3-16,18,20-34H2,1-2H3;3H,2H2,1H3/b19-17-;.
What are the key properties of ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate?
ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate has a molecular weight of 619.05 g/mol, XLogP of 11.78, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate is sourced from PubChem (CID 87463338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).