(1Z,3E,5E)-6-(cyclohexylmethoxy)-1,2-difluorohexa-1,3,5-trien-3-ol

C13H18F2O2 — CID 126727584

IUPAC(1Z,3E,5E)-6-(cyclohexylmethoxy)-1,2-difluorohexa-1,3,5-trien-3-ol
SMILESOC(=C/C=C/OCC1CCCCC1)/C(F)=C/F
InChIInChI=1S/C13H18F2O2/c14-9-12(15)13(16)7-4-8-17-10-11-5-2-1-3-6-11/h4,7-9,11,16H,1-3,5-6,10H2/b8-4+,12-9-,13-7+
InChIKeyDXSJJTQEWZZRTG-ZSNYCIJRSA-N
MW244.28 g/mol
LogP4.32
Rot. Bonds5

About (1Z,3E,5E)-6-(cyclohexylmethoxy)-1,2-difluorohexa-1,3,5-trien-3-ol

(1Z,3E,5E)-6-(cyclohexylmethoxy)-1,2-difluorohexa-1,3,5-trien-3-ol (PubChem CID 126727584) has the molecular formula C13H18F2O2 and a molecular weight of 244.28 g/mol. Its IUPAC name is (1Z,3E,5E)-6-(cyclohexylmethoxy)-1,2-difluorohexa-1,3,5-trien-3-ol.

Molecular Properties

Compound Name(1Z,3E,5E)-6-(cyclohexylmethoxy)-1,2-difluorohexa-1,3,5-trien-3-ol
PubChem CID126727584
Molecular FormulaC13H18F2O2
Molecular Weight244.28 g/mol
Exact Mass244.13
IUPAC Name(1Z,3E,5E)-6-(cyclohexylmethoxy)-1,2-difluorohexa-1,3,5-trien-3-ol
SMILESOC(=C/C=C/OCC1CCCCC1)/C(F)=C/F
InChIInChI=1S/C13H18F2O2/c14-9-12(15)13(16)7-4-8-17-10-11-5-2-1-3-6-11/h4,7-9,11,16H,1-3,5-6,10H2/b8-4+,12-9-,13-7+
InChIKeyDXSJJTQEWZZRTG-ZSNYCIJRSA-N
XLogP4.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 54.32
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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Related Compounds

(1E,3E,5Z)-4-(cyclohexylmethoxy)-5,6-difluorohexa-1,3,5-trien-1-ol
CID 126626802
1-[[(1E,3E,5Z)-5,6-difluoro-4-methoxyhexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane
CID 126727545
(3Z)-5-(cyclohexylmethoxy)-3,4-difluorohexa-1,3,5-trien-2-ol
CID 126727548
[(1Z,3E)-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethylcyclohexane
CID 139472674

Frequently Asked Questions

What is the IUPAC name of (1Z,3E,5E)-6-(cyclohexylmethoxy)-1,2-difluorohexa-1,3,5-trien-3-ol?
The IUPAC name of (1Z,3E,5E)-6-(cyclohexylmethoxy)-1,2-difluorohexa-1,3,5-trien-3-ol (CID 126727584) is (1Z,3E,5E)-6-(cyclohexylmethoxy)-1,2-difluorohexa-1,3,5-trien-3-ol.
What is the SMILES notation for (1Z,3E,5E)-6-(cyclohexylmethoxy)-1,2-difluorohexa-1,3,5-trien-3-ol?
The canonical SMILES for (1Z,3E,5E)-6-(cyclohexylmethoxy)-1,2-difluorohexa-1,3,5-trien-3-ol is OC(=C/C=C/OCC1CCCCC1)/C(F)=C/F.
What is the InChIKey of (1Z,3E,5E)-6-(cyclohexylmethoxy)-1,2-difluorohexa-1,3,5-trien-3-ol?
The InChIKey is DXSJJTQEWZZRTG-ZSNYCIJRSA-N. The full InChI is InChI=1S/C13H18F2O2/c14-9-12(15)13(16)7-4-8-17-10-11-5-2-1-3-6-11/h4,7-9,11,16H,1-3,5-6,10H2/b8-4+,12-9-,13-7+.
What are the key properties of (1Z,3E,5E)-6-(cyclohexylmethoxy)-1,2-difluorohexa-1,3,5-trien-3-ol?
(1Z,3E,5E)-6-(cyclohexylmethoxy)-1,2-difluorohexa-1,3,5-trien-3-ol has a molecular weight of 244.28 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E,5E)-6-(cyclohexylmethoxy)-1,2-difluorohexa-1,3,5-trien-3-ol is sourced from PubChem (CID 126727584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).