[(1Z,3Z)-2-ethoxy-3-methylsulfanylundeca-1,3-dienyl]cyclohexane

C20H36OS — CID 134922159

IUPAC[(1Z,3Z)-2-ethoxy-3-methylsulfanylundeca-1,3-dienyl]cyclohexane
SMILESCCCCCCC/C=C(SC)/C(=C/C1CCCCC1)OCC
InChIInChI=1S/C20H36OS/c1-4-6-7-8-9-13-16-20(22-3)19(21-5-2)17-18-14-11-10-12-15-18/h16-18H,4-15H2,1-3H3/b19-17-,20-16-
InChIKeyARIGBHSTMGOCSZ-HNWCFWMQSA-N
MW324.57 g/mol
LogP7.09
Rot. Bonds11

About [(1Z,3Z)-2-ethoxy-3-methylsulfanylundeca-1,3-dienyl]cyclohexane

[(1Z,3Z)-2-ethoxy-3-methylsulfanylundeca-1,3-dienyl]cyclohexane (PubChem CID 134922159) has the molecular formula C20H36OS and a molecular weight of 324.57 g/mol. Its IUPAC name is [(1Z,3Z)-2-ethoxy-3-methylsulfanylundeca-1,3-dienyl]cyclohexane.

Molecular Properties

Compound Name[(1Z,3Z)-2-ethoxy-3-methylsulfanylundeca-1,3-dienyl]cyclohexane
PubChem CID134922159
Molecular FormulaC20H36OS
Molecular Weight324.57 g/mol
Exact Mass324.25
IUPAC Name[(1Z,3Z)-2-ethoxy-3-methylsulfanylundeca-1,3-dienyl]cyclohexane
SMILESCCCCCCC/C=C(SC)/C(=C/C1CCCCC1)OCC
InChIInChI=1S/C20H36OS/c1-4-6-7-8-9-13-16-20(22-3)19(21-5-2)17-18-14-11-10-12-15-18/h16-18H,4-15H2,1-3H3/b19-17-,20-16-
InChIKeyARIGBHSTMGOCSZ-HNWCFWMQSA-N
XLogP7.09
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 ≤ 57.09
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

[(3Z,5Z)-5-methylsulfanyltrideca-3,5-dien-4-yl]oxycyclohexane
CID 15530589
[(1Z,3Z)-1-cyclohexyl-6-methyl-2-methylsulfanylhepta-1,3-dien-3-yl]oxycyclohexane
CID 15530594
(1S,2R,4R)-2-[(1Z,3Z)-2-methoxy-3-methylsulfanylundeca-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane
CID 134920723
[(1Z,3Z)-3-methylsulfanyl-2-prop-2-enoxyundeca-1,3-dienyl]cyclohexane
CID 134920902
[(1Z,3Z)-1-cyclohexyl-7-methyl-2-methylsulfanylocta-1,3-dien-3-yl]oxycyclohexane
CID 134920907
(4Z,6Z)-8-ethyl-5-methoxy-2-methyl-6-methylsulfanyldodeca-4,6-diene
CID 15530592
[(3Z,5Z)-7-ethyl-5-methylsulfanylundeca-3,5-dien-4-yl]oxycyclohexane
CID 15530595

Frequently Asked Questions

What is the IUPAC name of [(1Z,3Z)-2-ethoxy-3-methylsulfanylundeca-1,3-dienyl]cyclohexane?
The IUPAC name of [(1Z,3Z)-2-ethoxy-3-methylsulfanylundeca-1,3-dienyl]cyclohexane (CID 134922159) is [(1Z,3Z)-2-ethoxy-3-methylsulfanylundeca-1,3-dienyl]cyclohexane.
What is the SMILES notation for [(1Z,3Z)-2-ethoxy-3-methylsulfanylundeca-1,3-dienyl]cyclohexane?
The canonical SMILES for [(1Z,3Z)-2-ethoxy-3-methylsulfanylundeca-1,3-dienyl]cyclohexane is CCCCCCC/C=C(SC)/C(=C/C1CCCCC1)OCC.
What is the InChIKey of [(1Z,3Z)-2-ethoxy-3-methylsulfanylundeca-1,3-dienyl]cyclohexane?
The InChIKey is ARIGBHSTMGOCSZ-HNWCFWMQSA-N. The full InChI is InChI=1S/C20H36OS/c1-4-6-7-8-9-13-16-20(22-3)19(21-5-2)17-18-14-11-10-12-15-18/h16-18H,4-15H2,1-3H3/b19-17-,20-16-.
What are the key properties of [(1Z,3Z)-2-ethoxy-3-methylsulfanylundeca-1,3-dienyl]cyclohexane?
[(1Z,3Z)-2-ethoxy-3-methylsulfanylundeca-1,3-dienyl]cyclohexane has a molecular weight of 324.57 g/mol, XLogP of 7.09, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3Z)-2-ethoxy-3-methylsulfanylundeca-1,3-dienyl]cyclohexane is sourced from PubChem (CID 134922159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).