5-[(E)-hexadec-9-enoxy]-6-hexadecylsulfanylhexane-1,2-diol

C38H76O3S — CID 173128660

IUPAC5-[(E)-hexadec-9-enoxy]-6-hexadecylsulfanylhexane-1,2-diol
SMILESCCCCCC/C=C/CCCCCCCCOC(CCC(O)CO)CSCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H76O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-41-38(32-31-37(40)35-39)36-42-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,37-40H,3-12,14,16-36H2,1-2H3/b15-13+
InChIKeyCCRFNMBBXDFBNI-FYWRMAATSA-N
MW613.09 g/mol
LogP11.98
Rot. Bonds36

About 5-[(E)-hexadec-9-enoxy]-6-hexadecylsulfanylhexane-1,2-diol

5-[(E)-hexadec-9-enoxy]-6-hexadecylsulfanylhexane-1,2-diol (PubChem CID 173128660) has the molecular formula C38H76O3S and a molecular weight of 613.09 g/mol. Its IUPAC name is 5-[(E)-hexadec-9-enoxy]-6-hexadecylsulfanylhexane-1,2-diol.

Molecular Properties

Compound Name5-[(E)-hexadec-9-enoxy]-6-hexadecylsulfanylhexane-1,2-diol
PubChem CID173128660
Molecular FormulaC38H76O3S
Molecular Weight613.09 g/mol
Exact Mass612.55
IUPAC Name5-[(E)-hexadec-9-enoxy]-6-hexadecylsulfanylhexane-1,2-diol
SMILESCCCCCC/C=C/CCCCCCCCOC(CCC(O)CO)CSCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H76O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-41-38(32-31-37(40)35-39)36-42-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,37-40H,3-12,14,16-36H2,1-2H3/b15-13+
InChIKeyCCRFNMBBXDFBNI-FYWRMAATSA-N
XLogP11.98
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.09
LogP ≤ 511.98
H-Bond Donors ≤ 52
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

2-methoxy-3-octadec-9-enylsulfanylpropan-1-ol
CID 54426160
(E)-nonadec-5-ene-1,2-diol
CID 142781627
2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate
CID 88725993
octadec-9-ene-1,2-diol
CID 139720566
11-tetradecoxytridecane-1,2-diol
CID 87328818
1-octadec-9-enoxyethane-1,2-diol
CID 173099928
1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)
CID 173155242
(Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)
CID 87482506
3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
2-ethoxy-3-hexadecylsulfanylpropan-1-ol
CID 14282492

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-hexadec-9-enoxy]-6-hexadecylsulfanylhexane-1,2-diol?
The IUPAC name of 5-[(E)-hexadec-9-enoxy]-6-hexadecylsulfanylhexane-1,2-diol (CID 173128660) is 5-[(E)-hexadec-9-enoxy]-6-hexadecylsulfanylhexane-1,2-diol.
What is the SMILES notation for 5-[(E)-hexadec-9-enoxy]-6-hexadecylsulfanylhexane-1,2-diol?
The canonical SMILES for 5-[(E)-hexadec-9-enoxy]-6-hexadecylsulfanylhexane-1,2-diol is CCCCCC/C=C/CCCCCCCCOC(CCC(O)CO)CSCCCCCCCCCCCCCCCC.
What is the InChIKey of 5-[(E)-hexadec-9-enoxy]-6-hexadecylsulfanylhexane-1,2-diol?
The InChIKey is CCRFNMBBXDFBNI-FYWRMAATSA-N. The full InChI is InChI=1S/C38H76O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-41-38(32-31-37(40)35-39)36-42-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,37-40H,3-12,14,16-36H2,1-2H3/b15-13+.
What are the key properties of 5-[(E)-hexadec-9-enoxy]-6-hexadecylsulfanylhexane-1,2-diol?
5-[(E)-hexadec-9-enoxy]-6-hexadecylsulfanylhexane-1,2-diol has a molecular weight of 613.09 g/mol, XLogP of 11.98, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-hexadec-9-enoxy]-6-hexadecylsulfanylhexane-1,2-diol is sourced from PubChem (CID 173128660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).