[(1Z,3E)-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethylcyclohexane

C13H18F2O — CID 139472674

IUPAC[(1Z,3E)-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethylcyclohexane
SMILESC=C/C=C(OCC1CCCCC1)\C(F)=C\F
InChIInChI=1S/C13H18F2O/c1-2-6-13(12(15)9-14)16-10-11-7-4-3-5-8-11/h2,6,9,11H,1,3-5,7-8,10H2/b12-9-,13-6+
InChIKeyVCHHBXBZWRPJMM-ODXTVASYSA-N
MW228.28 g/mol
LogP4.43
Rot. Bonds5

About [(1Z,3E)-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethylcyclohexane

[(1Z,3E)-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethylcyclohexane (PubChem CID 139472674) has the molecular formula C13H18F2O and a molecular weight of 228.28 g/mol. Its IUPAC name is [(1Z,3E)-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethylcyclohexane.

Molecular Properties

Compound Name[(1Z,3E)-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethylcyclohexane
PubChem CID139472674
Molecular FormulaC13H18F2O
Molecular Weight228.28 g/mol
Exact Mass228.13
IUPAC Name[(1Z,3E)-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethylcyclohexane
SMILESC=C/C=C(OCC1CCCCC1)\C(F)=C\F
InChIInChI=1S/C13H18F2O/c1-2-6-13(12(15)9-14)16-10-11-7-4-3-5-8-11/h2,6,9,11H,1,3-5,7-8,10H2/b12-9-,13-6+
InChIKeyVCHHBXBZWRPJMM-ODXTVASYSA-N
XLogP4.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 [(1Z,3E)-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethylcyclohexane?
The IUPAC name of [(1Z,3E)-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethylcyclohexane (CID 139472674) is [(1Z,3E)-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethylcyclohexane.
What is the SMILES notation for [(1Z,3E)-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethylcyclohexane?
The canonical SMILES for [(1Z,3E)-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethylcyclohexane is C=C/C=C(OCC1CCCCC1)\C(F)=C\F.
What is the InChIKey of [(1Z,3E)-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethylcyclohexane?
The InChIKey is VCHHBXBZWRPJMM-ODXTVASYSA-N. The full InChI is InChI=1S/C13H18F2O/c1-2-6-13(12(15)9-14)16-10-11-7-4-3-5-8-11/h2,6,9,11H,1,3-5,7-8,10H2/b12-9-,13-6+.
What are the key properties of [(1Z,3E)-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethylcyclohexane?
[(1Z,3E)-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethylcyclohexane has a molecular weight of 228.28 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3E)-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethylcyclohexane is sourced from PubChem (CID 139472674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).