[(1Z,3Z)-3-methylsulfanyl-2-prop-2-enoxyundeca-1,3-dienyl]cyclohexane

C21H36OS — CID 134920902

IUPAC[(1Z,3Z)-3-methylsulfanyl-2-prop-2-enoxyundeca-1,3-dienyl]cyclohexane
SMILESC=CCOC(=C\C1CCCCC1)/C(=C/CCCCCCC)SC
InChIInChI=1S/C21H36OS/c1-4-6-7-8-9-13-16-21(23-3)20(22-17-5-2)18-19-14-11-10-12-15-19/h5,16,18-19H,2,4,6-15,17H2,1,3H3/b20-18-,21-16-
InChIKeyHZKUKHSCIDBAOQ-KVUHAUIUSA-N
MW336.59 g/mol
LogP7.26
Rot. Bonds12

About [(1Z,3Z)-3-methylsulfanyl-2-prop-2-enoxyundeca-1,3-dienyl]cyclohexane

[(1Z,3Z)-3-methylsulfanyl-2-prop-2-enoxyundeca-1,3-dienyl]cyclohexane (PubChem CID 134920902) has the molecular formula C21H36OS and a molecular weight of 336.59 g/mol. Its IUPAC name is [(1Z,3Z)-3-methylsulfanyl-2-prop-2-enoxyundeca-1,3-dienyl]cyclohexane.

Molecular Properties

Compound Name[(1Z,3Z)-3-methylsulfanyl-2-prop-2-enoxyundeca-1,3-dienyl]cyclohexane
PubChem CID134920902
Molecular FormulaC21H36OS
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name[(1Z,3Z)-3-methylsulfanyl-2-prop-2-enoxyundeca-1,3-dienyl]cyclohexane
SMILESC=CCOC(=C\C1CCCCC1)/C(=C/CCCCCCC)SC
InChIInChI=1S/C21H36OS/c1-4-6-7-8-9-13-16-21(23-3)20(22-17-5-2)18-19-14-11-10-12-15-19/h5,16,18-19H,2,4,6-15,17H2,1,3H3/b20-18-,21-16-
InChIKeyHZKUKHSCIDBAOQ-KVUHAUIUSA-N
XLogP7.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 57.26
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1Z,3Z)-3-methylsulfanyl-2-prop-2-enoxyundeca-1,3-dienyl]cyclohexane with MolForge

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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
(1S,2R,4R)-2-[(1Z,3Z)-2-methoxy-3-methylsulfanylundeca-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane
CID 134920723
[(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
ethane;[(5E,7Z)-7-ethenoxy-5-methyl-3-methylidenenona-5,7-dienyl]cyclohexane
CID 142231112
1,4-dimethylcyclohexane;(3Z,5E)-5-ethenyl-6-ethoxy-3-methylhepta-1,3,5-triene;ethyl-methyl-methylidene-lambda4-sulfane;hex-1-ene
CID 143682312
ethane;heptane;(3Z,5E)-5-methoxy-3-methylhepta-1,3,5-triene;methylcyclohexane;methylsulfanylethane
CID 144526597
(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)-3-methylsulfanyl-2-prop-2-enoxyundeca-1,3-dienyl]cyclohexane?
The IUPAC name of [(1Z,3Z)-3-methylsulfanyl-2-prop-2-enoxyundeca-1,3-dienyl]cyclohexane (CID 134920902) is [(1Z,3Z)-3-methylsulfanyl-2-prop-2-enoxyundeca-1,3-dienyl]cyclohexane.
What is the SMILES notation for [(1Z,3Z)-3-methylsulfanyl-2-prop-2-enoxyundeca-1,3-dienyl]cyclohexane?
The canonical SMILES for [(1Z,3Z)-3-methylsulfanyl-2-prop-2-enoxyundeca-1,3-dienyl]cyclohexane is C=CCOC(=C\C1CCCCC1)/C(=C/CCCCCCC)SC.
What is the InChIKey of [(1Z,3Z)-3-methylsulfanyl-2-prop-2-enoxyundeca-1,3-dienyl]cyclohexane?
The InChIKey is HZKUKHSCIDBAOQ-KVUHAUIUSA-N. The full InChI is InChI=1S/C21H36OS/c1-4-6-7-8-9-13-16-21(23-3)20(22-17-5-2)18-19-14-11-10-12-15-19/h5,16,18-19H,2,4,6-15,17H2,1,3H3/b20-18-,21-16-.
What are the key properties of [(1Z,3Z)-3-methylsulfanyl-2-prop-2-enoxyundeca-1,3-dienyl]cyclohexane?
[(1Z,3Z)-3-methylsulfanyl-2-prop-2-enoxyundeca-1,3-dienyl]cyclohexane has a molecular weight of 336.59 g/mol, XLogP of 7.26, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3Z)-3-methylsulfanyl-2-prop-2-enoxyundeca-1,3-dienyl]cyclohexane is sourced from PubChem (CID 134920902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).