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

C19H28F2O2 — CID 126626604

IUPAC(1E,3E,5Z)-4-[(4-cyclohexylcyclohexyl)methoxy]-5,6-difluorohexa-1,3,5-trien-1-ol
SMILESO/C=C/C=C(OCC1CCC(C2CCCCC2)CC1)\C(F)=C\F
InChIInChI=1S/C19H28F2O2/c20-13-18(21)19(7-4-12-22)23-14-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h4,7,12-13,15-17,22H,1-3,5-6,8-11,14H2/b12-4+,18-13-,19-7+
InChIKeyCTUANFKLGKETAU-VNJSVTNXSA-N
MW326.43 g/mol
LogP6.13
Rot. Bonds6

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

(1E,3E,5Z)-4-[(4-cyclohexylcyclohexyl)methoxy]-5,6-difluorohexa-1,3,5-trien-1-ol (PubChem CID 126626604) has the molecular formula C19H28F2O2 and a molecular weight of 326.43 g/mol. Its IUPAC name is (1E,3E,5Z)-4-[(4-cyclohexylcyclohexyl)methoxy]-5,6-difluorohexa-1,3,5-trien-1-ol.

Molecular Properties

Compound Name(1E,3E,5Z)-4-[(4-cyclohexylcyclohexyl)methoxy]-5,6-difluorohexa-1,3,5-trien-1-ol
PubChem CID126626604
Molecular FormulaC19H28F2O2
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name(1E,3E,5Z)-4-[(4-cyclohexylcyclohexyl)methoxy]-5,6-difluorohexa-1,3,5-trien-1-ol
SMILESO/C=C/C=C(OCC1CCC(C2CCCCC2)CC1)\C(F)=C\F
InChIInChI=1S/C19H28F2O2/c20-13-18(21)19(7-4-12-22)23-14-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h4,7,12-13,15-17,22H,1-3,5-6,8-11,14H2/b12-4+,18-13-,19-7+
InChIKeyCTUANFKLGKETAU-VNJSVTNXSA-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 (1E,3E,5Z)-4-[(4-cyclohexylcyclohexyl)methoxy]-5,6-difluorohexa-1,3,5-trien-1-ol?
The IUPAC name of (1E,3E,5Z)-4-[(4-cyclohexylcyclohexyl)methoxy]-5,6-difluorohexa-1,3,5-trien-1-ol (CID 126626604) is (1E,3E,5Z)-4-[(4-cyclohexylcyclohexyl)methoxy]-5,6-difluorohexa-1,3,5-trien-1-ol.
What is the SMILES notation for (1E,3E,5Z)-4-[(4-cyclohexylcyclohexyl)methoxy]-5,6-difluorohexa-1,3,5-trien-1-ol?
The canonical SMILES for (1E,3E,5Z)-4-[(4-cyclohexylcyclohexyl)methoxy]-5,6-difluorohexa-1,3,5-trien-1-ol is O/C=C/C=C(OCC1CCC(C2CCCCC2)CC1)\C(F)=C\F.
What is the InChIKey of (1E,3E,5Z)-4-[(4-cyclohexylcyclohexyl)methoxy]-5,6-difluorohexa-1,3,5-trien-1-ol?
The InChIKey is CTUANFKLGKETAU-VNJSVTNXSA-N. The full InChI is InChI=1S/C19H28F2O2/c20-13-18(21)19(7-4-12-22)23-14-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h4,7,12-13,15-17,22H,1-3,5-6,8-11,14H2/b12-4+,18-13-,19-7+.
What are the key properties of (1E,3E,5Z)-4-[(4-cyclohexylcyclohexyl)methoxy]-5,6-difluorohexa-1,3,5-trien-1-ol?
(1E,3E,5Z)-4-[(4-cyclohexylcyclohexyl)methoxy]-5,6-difluorohexa-1,3,5-trien-1-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 (1E,3E,5Z)-4-[(4-cyclohexylcyclohexyl)methoxy]-5,6-difluorohexa-1,3,5-trien-1-ol is sourced from PubChem (CID 126626604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).