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

C21H30F2O2 — CID 126727490

IUPAC(3Z,5Z)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol
SMILESC=C/C(O)=C(F)\C(F)=C\OCC1CCC(C2CCC(C=C)CC2)CC1
InChIInChI=1S/C21H30F2O2/c1-3-15-5-9-17(10-6-15)18-11-7-16(8-12-18)13-25-14-19(22)21(23)20(24)4-2/h3-4,14-18,24H,1-2,5-13H2/b19-14-,21-20-
InChIKeyPCZKFKOBOQNUJM-BNBRPOPKSA-N
MW352.47 g/mol
LogP6.54
Rot. Bonds7

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

(3Z,5Z)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol (PubChem CID 126727490) has the molecular formula C21H30F2O2 and a molecular weight of 352.47 g/mol. Its IUPAC name is (3Z,5Z)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol.

Molecular Properties

Compound Name(3Z,5Z)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol
PubChem CID126727490
Molecular FormulaC21H30F2O2
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(3Z,5Z)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol
SMILESC=C/C(O)=C(F)\C(F)=C\OCC1CCC(C2CCC(C=C)CC2)CC1
InChIInChI=1S/C21H30F2O2/c1-3-15-5-9-17(10-6-15)18-11-7-16(8-12-18)13-25-14-19(22)21(23)20(24)4-2/h3-4,14-18,24H,1-2,5-13H2/b19-14-,21-20-
InChIKeyPCZKFKOBOQNUJM-BNBRPOPKSA-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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Related Compounds

ethane;1-ethenyl-4-[[(1Z,3Z)-4-[(4-ethenylcyclohexyl)methoxy]-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane
CID 143291793
1-[4-[[(1Z,3E,5E)-1,2-difluoro-6-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-3-yl]oxymethyl]cyclohexyl]-4-ethenylcyclohexane
CID 143291798
1-(2,2-difluoroethyl)-4-(4-ethenylcyclohexyl)cyclohexane
CID 139748793
1-ethenyl-4-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]cyclohexane
CID 144859072
1-(but-2-enoxymethyl)-4-(4-ethenylcyclohexyl)cyclohexane
CID 56624136
1-(4-ethenylcyclohexyl)-4-[[4-(3-propylcyclopentyl)cyclohexyl]methoxy]cyclohexane
CID 58555622
1-ethenyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]cyclohexane
CID 22886323
1-ethenyl-4-[4-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane
CID 139825193
4-(4-ethenylcyclohexyl)cyclohexan-1-ol
CID 129130656
1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-4-methoxybenzene
CID 141151529
1-ethenyl-4-[(3-propylcyclopentyl)oxymethyl]cyclohexane
CID 58555576
1-(2,2-difluoroethenyl)-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]cyclohexane
CID 130414821

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol?
The IUPAC name of (3Z,5Z)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol (CID 126727490) is (3Z,5Z)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol.
What is the SMILES notation for (3Z,5Z)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol?
The canonical SMILES for (3Z,5Z)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol is C=C/C(O)=C(F)\C(F)=C\OCC1CCC(C2CCC(C=C)CC2)CC1.
What is the InChIKey of (3Z,5Z)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol?
The InChIKey is PCZKFKOBOQNUJM-BNBRPOPKSA-N. The full InChI is InChI=1S/C21H30F2O2/c1-3-15-5-9-17(10-6-15)18-11-7-16(8-12-18)13-25-14-19(22)21(23)20(24)4-2/h3-4,14-18,24H,1-2,5-13H2/b19-14-,21-20-.
What are the key properties of (3Z,5Z)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol?
(3Z,5Z)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-4,5-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 (3Z,5Z)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol is sourced from PubChem (CID 126727490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).