(1Z,3E,5E)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorohexa-1,3,5-trien-3-ol

C21H30F2O2 — CID 126727528

IUPAC(1Z,3E,5E)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorohexa-1,3,5-trien-3-ol
SMILESC=CC1CCC(C2CCC(CO/C=C/C=C(O)\C(F)=C\F)CC2)CC1
InChIInChI=1S/C21H30F2O2/c1-2-16-5-9-18(10-6-16)19-11-7-17(8-12-19)15-25-13-3-4-21(24)20(23)14-22/h2-4,13-14,16-19,24H,1,5-12,15H2/b13-3+,20-14-,21-4+
InChIKeyLEZNLKWGEPOZCD-RUKXENKXSA-N
MW352.47 g/mol
LogP6.54
Rot. Bonds7

About (1Z,3E,5E)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorohexa-1,3,5-trien-3-ol

(1Z,3E,5E)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorohexa-1,3,5-trien-3-ol (PubChem CID 126727528) has the molecular formula C21H30F2O2 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1Z,3E,5E)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorohexa-1,3,5-trien-3-ol.

Molecular Properties

Compound Name(1Z,3E,5E)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorohexa-1,3,5-trien-3-ol
PubChem CID126727528
Molecular FormulaC21H30F2O2
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(1Z,3E,5E)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorohexa-1,3,5-trien-3-ol
SMILESC=CC1CCC(C2CCC(CO/C=C/C=C(O)\C(F)=C\F)CC2)CC1
InChIInChI=1S/C21H30F2O2/c1-2-16-5-9-18(10-6-16)19-11-7-17(8-12-19)15-25-13-3-4-21(24)20(23)14-22/h2-4,13-14,16-19,24H,1,5-12,15H2/b13-3+,20-14-,21-4+
InChIKeyLEZNLKWGEPOZCD-RUKXENKXSA-N
XLogP6.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E,5E)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorohexa-1,3,5-trien-3-ol?
The IUPAC name of (1Z,3E,5E)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorohexa-1,3,5-trien-3-ol (CID 126727528) is (1Z,3E,5E)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorohexa-1,3,5-trien-3-ol.
What is the SMILES notation for (1Z,3E,5E)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorohexa-1,3,5-trien-3-ol?
The canonical SMILES for (1Z,3E,5E)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorohexa-1,3,5-trien-3-ol is C=CC1CCC(C2CCC(CO/C=C/C=C(O)\C(F)=C\F)CC2)CC1.
What is the InChIKey of (1Z,3E,5E)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorohexa-1,3,5-trien-3-ol?
The InChIKey is LEZNLKWGEPOZCD-RUKXENKXSA-N. The full InChI is InChI=1S/C21H30F2O2/c1-2-16-5-9-18(10-6-16)19-11-7-17(8-12-19)15-25-13-3-4-21(24)20(23)14-22/h2-4,13-14,16-19,24H,1,5-12,15H2/b13-3+,20-14-,21-4+.
What are the key properties of (1Z,3E,5E)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorohexa-1,3,5-trien-3-ol?
(1Z,3E,5E)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorohexa-1,3,5-trien-3-ol has a molecular weight of 352.47 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E,5E)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorohexa-1,3,5-trien-3-ol is sourced from PubChem (CID 126727528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).