[(3Z,6Z)-octadeca-3,6-dienyl]sulfanylmethylcyclohexane

C25H46S — CID 167157617

IUPAC[(3Z,6Z)-octadeca-3,6-dienyl]sulfanylmethylcyclohexane
SMILESCCCCCCCCCCC/C=C\C/C=C\CCSCC1CCCCC1
InChIInChI=1S/C25H46S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-24-25-21-18-17-19-22-25/h12-13,15-16,25H,2-11,14,17-24H2,1H3/b13-12-,16-15-
InChIKeyKMZMMGNMLQHRHQ-QGLGPCELSA-N
MW378.71 g/mol
LogP9.11
Rot. Bonds17

About [(3Z,6Z)-octadeca-3,6-dienyl]sulfanylmethylcyclohexane

[(3Z,6Z)-octadeca-3,6-dienyl]sulfanylmethylcyclohexane (PubChem CID 167157617) has the molecular formula C25H46S and a molecular weight of 378.71 g/mol. Its IUPAC name is [(3Z,6Z)-octadeca-3,6-dienyl]sulfanylmethylcyclohexane.

Molecular Properties

Compound Name[(3Z,6Z)-octadeca-3,6-dienyl]sulfanylmethylcyclohexane
PubChem CID167157617
Molecular FormulaC25H46S
Molecular Weight378.71 g/mol
Exact Mass378.33
IUPAC Name[(3Z,6Z)-octadeca-3,6-dienyl]sulfanylmethylcyclohexane
SMILESCCCCCCCCCCC/C=C\C/C=C\CCSCC1CCCCC1
InChIInChI=1S/C25H46S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-24-25-21-18-17-19-22-25/h12-13,15-16,25H,2-11,14,17-24H2,1H3/b13-12-,16-15-
InChIKeyKMZMMGNMLQHRHQ-QGLGPCELSA-N
XLogP9.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.71
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3Z,6Z)-octadeca-3,6-dienyl]sulfanylmethylcyclohexane?
The IUPAC name of [(3Z,6Z)-octadeca-3,6-dienyl]sulfanylmethylcyclohexane (CID 167157617) is [(3Z,6Z)-octadeca-3,6-dienyl]sulfanylmethylcyclohexane.
What is the SMILES notation for [(3Z,6Z)-octadeca-3,6-dienyl]sulfanylmethylcyclohexane?
The canonical SMILES for [(3Z,6Z)-octadeca-3,6-dienyl]sulfanylmethylcyclohexane is CCCCCCCCCCC/C=C\C/C=C\CCSCC1CCCCC1.
What is the InChIKey of [(3Z,6Z)-octadeca-3,6-dienyl]sulfanylmethylcyclohexane?
The InChIKey is KMZMMGNMLQHRHQ-QGLGPCELSA-N. The full InChI is InChI=1S/C25H46S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-24-25-21-18-17-19-22-25/h12-13,15-16,25H,2-11,14,17-24H2,1H3/b13-12-,16-15-.
What are the key properties of [(3Z,6Z)-octadeca-3,6-dienyl]sulfanylmethylcyclohexane?
[(3Z,6Z)-octadeca-3,6-dienyl]sulfanylmethylcyclohexane has a molecular weight of 378.71 g/mol, XLogP of 9.11, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,6Z)-octadeca-3,6-dienyl]sulfanylmethylcyclohexane is sourced from PubChem (CID 167157617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).