[(3Z,5Z)-5-methylsulfanyltrideca-3,5-dien-4-yl]oxycyclohexane

C20H36OS — CID 15530589

IUPAC[(3Z,5Z)-5-methylsulfanyltrideca-3,5-dien-4-yl]oxycyclohexane
SMILESCC/C=C(OC1CCCCC1)/C(=C/CCCCCCC)SC
InChIInChI=1S/C20H36OS/c1-4-6-7-8-9-13-17-20(22-3)19(14-5-2)21-18-15-11-10-12-16-18/h14,17-18H,4-13,15-16H2,1-3H3/b19-14-,20-17-
InChIKeyJREPQQXSDLEZCT-OYFMINIDSA-N
MW324.57 g/mol
LogP7.24
Rot. Bonds11

About [(3Z,5Z)-5-methylsulfanyltrideca-3,5-dien-4-yl]oxycyclohexane

[(3Z,5Z)-5-methylsulfanyltrideca-3,5-dien-4-yl]oxycyclohexane (PubChem CID 15530589) has the molecular formula C20H36OS and a molecular weight of 324.57 g/mol. Its IUPAC name is [(3Z,5Z)-5-methylsulfanyltrideca-3,5-dien-4-yl]oxycyclohexane.

Molecular Properties

Compound Name[(3Z,5Z)-5-methylsulfanyltrideca-3,5-dien-4-yl]oxycyclohexane
PubChem CID15530589
Molecular FormulaC20H36OS
Molecular Weight324.57 g/mol
Exact Mass324.25
IUPAC Name[(3Z,5Z)-5-methylsulfanyltrideca-3,5-dien-4-yl]oxycyclohexane
SMILESCC/C=C(OC1CCCCC1)/C(=C/CCCCCCC)SC
InChIInChI=1S/C20H36OS/c1-4-6-7-8-9-13-17-20(22-3)19(14-5-2)21-18-15-11-10-12-16-18/h14,17-18H,4-13,15-16H2,1-3H3/b19-14-,20-17-
InChIKeyJREPQQXSDLEZCT-OYFMINIDSA-N
XLogP7.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.57
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(4Z,6Z)-6-methylsulfanyltetradeca-1,4,6-trien-5-yl]oxycyclohexane
CID 15530590
[(1Z,3Z)-1-cyclohexyl-6-methyl-2-methylsulfanylhepta-1,3-dien-3-yl]oxycyclohexane
CID 15530594
[(1Z,3Z)-1-cyclohexyl-7-methyl-2-methylsulfanylocta-1,3-dien-3-yl]oxycyclohexane
CID 134920907
[(1Z,3Z)-2-ethoxy-3-methylsulfanylundeca-1,3-dienyl]cyclohexane
CID 134922159
2-[11-(3-Propan-2-yloxypropylsulfanyl)undecoxy]cyclohexa-1,3-diene
CID 162744430
[(3Z,5Z)-7-ethyl-5-methylsulfanylundeca-3,5-dien-4-yl]oxycyclohexane
CID 15530595

Frequently Asked Questions

What is the IUPAC name of [(3Z,5Z)-5-methylsulfanyltrideca-3,5-dien-4-yl]oxycyclohexane?
The IUPAC name of [(3Z,5Z)-5-methylsulfanyltrideca-3,5-dien-4-yl]oxycyclohexane (CID 15530589) is [(3Z,5Z)-5-methylsulfanyltrideca-3,5-dien-4-yl]oxycyclohexane.
What is the SMILES notation for [(3Z,5Z)-5-methylsulfanyltrideca-3,5-dien-4-yl]oxycyclohexane?
The canonical SMILES for [(3Z,5Z)-5-methylsulfanyltrideca-3,5-dien-4-yl]oxycyclohexane is CC/C=C(OC1CCCCC1)/C(=C/CCCCCCC)SC.
What is the InChIKey of [(3Z,5Z)-5-methylsulfanyltrideca-3,5-dien-4-yl]oxycyclohexane?
The InChIKey is JREPQQXSDLEZCT-OYFMINIDSA-N. The full InChI is InChI=1S/C20H36OS/c1-4-6-7-8-9-13-17-20(22-3)19(14-5-2)21-18-15-11-10-12-16-18/h14,17-18H,4-13,15-16H2,1-3H3/b19-14-,20-17-.
What are the key properties of [(3Z,5Z)-5-methylsulfanyltrideca-3,5-dien-4-yl]oxycyclohexane?
[(3Z,5Z)-5-methylsulfanyltrideca-3,5-dien-4-yl]oxycyclohexane has a molecular weight of 324.57 g/mol, XLogP of 7.24, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5Z)-5-methylsulfanyltrideca-3,5-dien-4-yl]oxycyclohexane is sourced from PubChem (CID 15530589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).