S-[(3E,5E)-7-hydroxyhepta-3,5-dienyl] octanethioate

C15H26O2S — CID 51350040

IUPACS-[(3E,5E)-7-hydroxyhepta-3,5-dienyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C/C=C/CO
InChIInChI=1S/C15H26O2S/c1-2-3-4-6-9-12-15(17)18-14-11-8-5-7-10-13-16/h5,7-8,10,16H,2-4,6,9,11-14H2,1H3/b8-5+,10-7+
InChIKeyPSOZXQIMBPEREN-FQOLVZPASA-N
MW270.44 g/mol
LogP4.10
Rot. Bonds11

About S-[(3E,5E)-7-hydroxyhepta-3,5-dienyl] octanethioate

S-[(3E,5E)-7-hydroxyhepta-3,5-dienyl] octanethioate (PubChem CID 51350040) has the molecular formula C15H26O2S and a molecular weight of 270.44 g/mol. Its IUPAC name is S-[(3E,5E)-7-hydroxyhepta-3,5-dienyl] octanethioate.

Molecular Properties

Compound NameS-[(3E,5E)-7-hydroxyhepta-3,5-dienyl] octanethioate
PubChem CID51350040
Molecular FormulaC15H26O2S
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC NameS-[(3E,5E)-7-hydroxyhepta-3,5-dienyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C/C=C/CO
InChIInChI=1S/C15H26O2S/c1-2-3-4-6-9-12-15(17)18-14-11-8-5-7-10-13-16/h5,7-8,10,16H,2-4,6,9,11-14H2,1H3/b8-5+,10-7+
InChIKeyPSOZXQIMBPEREN-FQOLVZPASA-N
XLogP4.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 10421399
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(9E,11Z)-henicosa-9,11-dienoic acid
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tritriaconta-12,14-dien-5-one
CID 162922965
nonadeca-9,11-dien-2-one
CID 76564066
(7Z,9E)-octadeca-7,9-dienoic acid
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(10E,12E)-octadeca-10,12-dienoic acid
CID 5282801
heptacosa-12,14-dienoic acid
CID 172824582
S-octanoyl octanethioate
CID 12951368
(9E,11Z,13E)-nonadeca-9,11,13-trien-2-one
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(9Z,11E)-octadeca-9,11-dienethioic S-acid
CID 176896709

Frequently Asked Questions

What is the IUPAC name of S-[(3E,5E)-7-hydroxyhepta-3,5-dienyl] octanethioate?
The IUPAC name of S-[(3E,5E)-7-hydroxyhepta-3,5-dienyl] octanethioate (CID 51350040) is S-[(3E,5E)-7-hydroxyhepta-3,5-dienyl] octanethioate.
What is the SMILES notation for S-[(3E,5E)-7-hydroxyhepta-3,5-dienyl] octanethioate?
The canonical SMILES for S-[(3E,5E)-7-hydroxyhepta-3,5-dienyl] octanethioate is CCCCCCCC(=O)SCC/C=C/C=C/CO.
What is the InChIKey of S-[(3E,5E)-7-hydroxyhepta-3,5-dienyl] octanethioate?
The InChIKey is PSOZXQIMBPEREN-FQOLVZPASA-N. The full InChI is InChI=1S/C15H26O2S/c1-2-3-4-6-9-12-15(17)18-14-11-8-5-7-10-13-16/h5,7-8,10,16H,2-4,6,9,11-14H2,1H3/b8-5+,10-7+.
What are the key properties of S-[(3E,5E)-7-hydroxyhepta-3,5-dienyl] octanethioate?
S-[(3E,5E)-7-hydroxyhepta-3,5-dienyl] octanethioate has a molecular weight of 270.44 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3E,5E)-7-hydroxyhepta-3,5-dienyl] octanethioate is sourced from PubChem (CID 51350040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).