[(4Z,6Z)-6-methylsulfanyltetradeca-1,4,6-trien-5-yl]oxycyclohexane

C21H36OS — CID 15530590

IUPAC[(4Z,6Z)-6-methylsulfanyltetradeca-1,4,6-trien-5-yl]oxycyclohexane
SMILESC=CC/C=C(OC1CCCCC1)/C(=C/CCCCCCC)SC
InChIInChI=1S/C21H36OS/c1-4-6-8-9-10-14-18-21(23-3)20(17-7-5-2)22-19-15-12-11-13-16-19/h5,17-19H,2,4,6-16H2,1,3H3/b20-17-,21-18-
InChIKeyFDBDJMXAMGOAMG-HIOQQWDOSA-N
MW336.59 g/mol
LogP7.40
Rot. Bonds12

About [(4Z,6Z)-6-methylsulfanyltetradeca-1,4,6-trien-5-yl]oxycyclohexane

[(4Z,6Z)-6-methylsulfanyltetradeca-1,4,6-trien-5-yl]oxycyclohexane (PubChem CID 15530590) has the molecular formula C21H36OS and a molecular weight of 336.59 g/mol. Its IUPAC name is [(4Z,6Z)-6-methylsulfanyltetradeca-1,4,6-trien-5-yl]oxycyclohexane.

Molecular Properties

Compound Name[(4Z,6Z)-6-methylsulfanyltetradeca-1,4,6-trien-5-yl]oxycyclohexane
PubChem CID15530590
Molecular FormulaC21H36OS
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name[(4Z,6Z)-6-methylsulfanyltetradeca-1,4,6-trien-5-yl]oxycyclohexane
SMILESC=CC/C=C(OC1CCCCC1)/C(=C/CCCCCCC)SC
InChIInChI=1S/C21H36OS/c1-4-6-8-9-10-14-18-21(23-3)20(17-7-5-2)22-19-15-12-11-13-16-19/h5,17-19H,2,4,6-16H2,1,3H3/b20-17-,21-18-
InChIKeyFDBDJMXAMGOAMG-HIOQQWDOSA-N
XLogP7.40
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 ≤ 57.40
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'}

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Related Compounds

2-(cyclopentyloxycarbonylamino)acetic acid;hept-1-ene
CID 143630986
cyclohexyl prop-2-enoate;octadec-9-enyl prop-2-enoate
CID 67765050
cyclopentane;hept-1-ene
CID 159296541
cyclohexyl octadeca-9,11,13-trienoate
CID 54410589
cyclohexyl 2-ethylidenedodecanoate
CID 174585832
2-(2-cyclohexyloxy-2-oxoethyl)icos-4-enoate
CID 139597490
4-O-cycloheptyl 1-O-octadecyl butanedioate
CID 91710592
cyclohexyl 3-dodecylheptadecanoate
CID 23148804
[(3S,4E)-undeca-1,4-dien-3-yl]cyclohexane
CID 101458379
cyclobutyl pentadecanoate
CID 46229794
octadec-1-ene;tetradec-1-ene
CID 158470925
decane;pent-1-ene
CID 159058331

Frequently Asked Questions

What is the IUPAC name of [(4Z,6Z)-6-methylsulfanyltetradeca-1,4,6-trien-5-yl]oxycyclohexane?
The IUPAC name of [(4Z,6Z)-6-methylsulfanyltetradeca-1,4,6-trien-5-yl]oxycyclohexane (CID 15530590) is [(4Z,6Z)-6-methylsulfanyltetradeca-1,4,6-trien-5-yl]oxycyclohexane.
What is the SMILES notation for [(4Z,6Z)-6-methylsulfanyltetradeca-1,4,6-trien-5-yl]oxycyclohexane?
The canonical SMILES for [(4Z,6Z)-6-methylsulfanyltetradeca-1,4,6-trien-5-yl]oxycyclohexane is C=CC/C=C(OC1CCCCC1)/C(=C/CCCCCCC)SC.
What is the InChIKey of [(4Z,6Z)-6-methylsulfanyltetradeca-1,4,6-trien-5-yl]oxycyclohexane?
The InChIKey is FDBDJMXAMGOAMG-HIOQQWDOSA-N. The full InChI is InChI=1S/C21H36OS/c1-4-6-8-9-10-14-18-21(23-3)20(17-7-5-2)22-19-15-12-11-13-16-19/h5,17-19H,2,4,6-16H2,1,3H3/b20-17-,21-18-.
What are the key properties of [(4Z,6Z)-6-methylsulfanyltetradeca-1,4,6-trien-5-yl]oxycyclohexane?
[(4Z,6Z)-6-methylsulfanyltetradeca-1,4,6-trien-5-yl]oxycyclohexane has a molecular weight of 336.59 g/mol, XLogP of 7.40, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z,6Z)-6-methylsulfanyltetradeca-1,4,6-trien-5-yl]oxycyclohexane is sourced from PubChem (CID 15530590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).