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

C19H28F2O2 — CID 126727550

IUPAC(3Z,5Z)-6-[(4-cyclohexylcyclohexyl)methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol
SMILESC=C/C(O)=C(F)\C(F)=C\OCC1CCC(C2CCCCC2)CC1
InChIInChI=1S/C19H28F2O2/c1-2-18(22)19(21)17(20)13-23-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h2,13-16,22H,1,3-12H2/b17-13-,19-18-
InChIKeyPEPHIGOEXSFEFZ-PVAPHJRMSA-N
MW326.43 g/mol
LogP6.13
Rot. Bonds6

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

(3Z,5Z)-6-[(4-cyclohexylcyclohexyl)methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol (PubChem CID 126727550) has the molecular formula C19H28F2O2 and a molecular weight of 326.43 g/mol. Its IUPAC name is (3Z,5Z)-6-[(4-cyclohexylcyclohexyl)methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol.

Molecular Properties

Compound Name(3Z,5Z)-6-[(4-cyclohexylcyclohexyl)methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol
PubChem CID126727550
Molecular FormulaC19H28F2O2
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name(3Z,5Z)-6-[(4-cyclohexylcyclohexyl)methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol
SMILESC=C/C(O)=C(F)\C(F)=C\OCC1CCC(C2CCCCC2)CC1
InChIInChI=1S/C19H28F2O2/c1-2-18(22)19(21)17(20)13-23-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h2,13-16,22H,1,3-12H2/b17-13-,19-18-
InChIKeyPEPHIGOEXSFEFZ-PVAPHJRMSA-N
XLogP6.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.43
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-6-[(4-cyclohexylcyclohexyl)methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol?
The IUPAC name of (3Z,5Z)-6-[(4-cyclohexylcyclohexyl)methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol (CID 126727550) is (3Z,5Z)-6-[(4-cyclohexylcyclohexyl)methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol.
What is the SMILES notation for (3Z,5Z)-6-[(4-cyclohexylcyclohexyl)methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol?
The canonical SMILES for (3Z,5Z)-6-[(4-cyclohexylcyclohexyl)methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol is C=C/C(O)=C(F)\C(F)=C\OCC1CCC(C2CCCCC2)CC1.
What is the InChIKey of (3Z,5Z)-6-[(4-cyclohexylcyclohexyl)methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol?
The InChIKey is PEPHIGOEXSFEFZ-PVAPHJRMSA-N. The full InChI is InChI=1S/C19H28F2O2/c1-2-18(22)19(21)17(20)13-23-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h2,13-16,22H,1,3-12H2/b17-13-,19-18-.
What are the key properties of (3Z,5Z)-6-[(4-cyclohexylcyclohexyl)methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol?
(3Z,5Z)-6-[(4-cyclohexylcyclohexyl)methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol has a molecular weight of 326.43 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-6-[(4-cyclohexylcyclohexyl)methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol is sourced from PubChem (CID 126727550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).