[(1R,2S,3E,6Z,9Z)-1-methoxy-2,4,6-trimethylundeca-3,6,9-trienyl]cyclohexane

C21H36O — CID 46894185

IUPAC[(1R,2S,3E,6Z,9Z)-1-methoxy-2,4,6-trimethylundeca-3,6,9-trienyl]cyclohexane
SMILESC/C=C\C/C=C(/C)C/C(C)=C/[C@H](C)[C@H](OC)C1CCCCC1
InChIInChI=1S/C21H36O/c1-6-7-9-12-17(2)15-18(3)16-19(4)21(22-5)20-13-10-8-11-14-20/h6-7,12,16,19-21H,8-11,13-15H2,1-5H3/b7-6-,17-12-,18-16+/t19-,21-/m0/s1
InChIKeyYAHCQTKVJXWEMK-XHFOMUGLSA-N
MW304.52 g/mol
LogP6.47
Rot. Bonds8

About [(1R,2S,3E,6Z,9Z)-1-methoxy-2,4,6-trimethylundeca-3,6,9-trienyl]cyclohexane

[(1R,2S,3E,6Z,9Z)-1-methoxy-2,4,6-trimethylundeca-3,6,9-trienyl]cyclohexane (PubChem CID 46894185) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is [(1R,2S,3E,6Z,9Z)-1-methoxy-2,4,6-trimethylundeca-3,6,9-trienyl]cyclohexane.

Molecular Properties

Compound Name[(1R,2S,3E,6Z,9Z)-1-methoxy-2,4,6-trimethylundeca-3,6,9-trienyl]cyclohexane
PubChem CID46894185
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name[(1R,2S,3E,6Z,9Z)-1-methoxy-2,4,6-trimethylundeca-3,6,9-trienyl]cyclohexane
SMILESC/C=C\C/C=C(/C)C/C(C)=C/[C@H](C)[C@H](OC)C1CCCCC1
InChIInChI=1S/C21H36O/c1-6-7-9-12-17(2)15-18(3)16-19(4)21(22-5)20-13-10-8-11-14-20/h6-7,12,16,19-21H,8-11,13-15H2,1-5H3/b7-6-,17-12-,18-16+/t19-,21-/m0/s1
InChIKeyYAHCQTKVJXWEMK-XHFOMUGLSA-N
XLogP6.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3E,6Z,9Z)-1-methoxy-2,4,6-trimethylundeca-3,6,9-trienyl]cyclohexane?
The IUPAC name of [(1R,2S,3E,6Z,9Z)-1-methoxy-2,4,6-trimethylundeca-3,6,9-trienyl]cyclohexane (CID 46894185) is [(1R,2S,3E,6Z,9Z)-1-methoxy-2,4,6-trimethylundeca-3,6,9-trienyl]cyclohexane.
What is the SMILES notation for [(1R,2S,3E,6Z,9Z)-1-methoxy-2,4,6-trimethylundeca-3,6,9-trienyl]cyclohexane?
The canonical SMILES for [(1R,2S,3E,6Z,9Z)-1-methoxy-2,4,6-trimethylundeca-3,6,9-trienyl]cyclohexane is C/C=C\C/C=C(/C)C/C(C)=C/[C@H](C)[C@H](OC)C1CCCCC1.
What is the InChIKey of [(1R,2S,3E,6Z,9Z)-1-methoxy-2,4,6-trimethylundeca-3,6,9-trienyl]cyclohexane?
The InChIKey is YAHCQTKVJXWEMK-XHFOMUGLSA-N. The full InChI is InChI=1S/C21H36O/c1-6-7-9-12-17(2)15-18(3)16-19(4)21(22-5)20-13-10-8-11-14-20/h6-7,12,16,19-21H,8-11,13-15H2,1-5H3/b7-6-,17-12-,18-16+/t19-,21-/m0/s1.
What are the key properties of [(1R,2S,3E,6Z,9Z)-1-methoxy-2,4,6-trimethylundeca-3,6,9-trienyl]cyclohexane?
[(1R,2S,3E,6Z,9Z)-1-methoxy-2,4,6-trimethylundeca-3,6,9-trienyl]cyclohexane has a molecular weight of 304.52 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3E,6Z,9Z)-1-methoxy-2,4,6-trimethylundeca-3,6,9-trienyl]cyclohexane is sourced from PubChem (CID 46894185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).