(E,12R)-8-fluoro-1-[heptadecyl(dimethyl)-λ4-sulfanyl]hexacos-8-en-12-ol

C45H91FOS — CID 174182837

IUPAC(E,12R)-8-fluoro-1-[heptadecyl(dimethyl)-λ4-sulfanyl]hexacos-8-en-12-ol
SMILESCCCCCCCCCCCCCCCCCS(C)(C)CCCCCCC/C(F)=C\CC[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C45H91FOS/c1-5-7-9-11-13-15-17-19-20-21-23-25-27-31-35-42-48(3,4)43-36-32-28-29-33-38-44(46)39-37-41-45(47)40-34-30-26-24-22-18-16-14-12-10-8-6-2/h39,45,47H,5-38,40-43H2,1-4H3/b44-39+/t45-/m1/s1
InChIKeyNVIINWMOLHSAOG-NZSSMOHOSA-N
MW699.29 g/mol
LogP16.35
Rot. Bonds40

About (E,12R)-8-fluoro-1-[heptadecyl(dimethyl)-λ4-sulfanyl]hexacos-8-en-12-ol

(E,12R)-8-fluoro-1-[heptadecyl(dimethyl)-λ4-sulfanyl]hexacos-8-en-12-ol (PubChem CID 174182837) has the molecular formula C45H91FOS and a molecular weight of 699.29 g/mol. Its IUPAC name is (E,12R)-8-fluoro-1-[heptadecyl(dimethyl)-λ4-sulfanyl]hexacos-8-en-12-ol.

Molecular Properties

Compound Name(E,12R)-8-fluoro-1-[heptadecyl(dimethyl)-λ4-sulfanyl]hexacos-8-en-12-ol
PubChem CID174182837
Molecular FormulaC45H91FOS
Molecular Weight699.29 g/mol
Exact Mass698.68
IUPAC Name(E,12R)-8-fluoro-1-[heptadecyl(dimethyl)-λ4-sulfanyl]hexacos-8-en-12-ol
SMILESCCCCCCCCCCCCCCCCCS(C)(C)CCCCCCC/C(F)=C\CC[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C45H91FOS/c1-5-7-9-11-13-15-17-19-20-21-23-25-27-31-35-42-48(3,4)43-36-32-28-29-33-38-44(46)39-37-41-45(47)40-34-30-26-24-22-18-16-14-12-10-8-6-2/h39,45,47H,5-38,40-43H2,1-4H3/b44-39+/t45-/m1/s1
InChIKeyNVIINWMOLHSAOG-NZSSMOHOSA-N
XLogP16.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.29
LogP ≤ 516.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,12R)-8-fluoro-1-[heptadecyl(dimethyl)-λ4-sulfanyl]hexacos-8-en-12-ol?
The IUPAC name of (E,12R)-8-fluoro-1-[heptadecyl(dimethyl)-λ4-sulfanyl]hexacos-8-en-12-ol (CID 174182837) is (E,12R)-8-fluoro-1-[heptadecyl(dimethyl)-λ4-sulfanyl]hexacos-8-en-12-ol.
What is the SMILES notation for (E,12R)-8-fluoro-1-[heptadecyl(dimethyl)-λ4-sulfanyl]hexacos-8-en-12-ol?
The canonical SMILES for (E,12R)-8-fluoro-1-[heptadecyl(dimethyl)-λ4-sulfanyl]hexacos-8-en-12-ol is CCCCCCCCCCCCCCCCCS(C)(C)CCCCCCC/C(F)=C\CC[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of (E,12R)-8-fluoro-1-[heptadecyl(dimethyl)-λ4-sulfanyl]hexacos-8-en-12-ol?
The InChIKey is NVIINWMOLHSAOG-NZSSMOHOSA-N. The full InChI is InChI=1S/C45H91FOS/c1-5-7-9-11-13-15-17-19-20-21-23-25-27-31-35-42-48(3,4)43-36-32-28-29-33-38-44(46)39-37-41-45(47)40-34-30-26-24-22-18-16-14-12-10-8-6-2/h39,45,47H,5-38,40-43H2,1-4H3/b44-39+/t45-/m1/s1.
What are the key properties of (E,12R)-8-fluoro-1-[heptadecyl(dimethyl)-λ4-sulfanyl]hexacos-8-en-12-ol?
(E,12R)-8-fluoro-1-[heptadecyl(dimethyl)-λ4-sulfanyl]hexacos-8-en-12-ol has a molecular weight of 699.29 g/mol, XLogP of 16.35, 40 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,12R)-8-fluoro-1-[heptadecyl(dimethyl)-λ4-sulfanyl]hexacos-8-en-12-ol is sourced from PubChem (CID 174182837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).