1-[(3E,5Z)-4,6-difluoro-5-(1,1,3,3-tetrafluoroprop-2-enoxy)hexa-1,3,5-trien-2-yl]-4-propylcyclohexane

C18H22F6O — CID 126627031

About 1-[(3E,5Z)-4,6-difluoro-5-(1,1,3,3-tetrafluoroprop-2-enoxy)hexa-1,3,5-trien-2-yl]-4-propylcyclohexane

1-[(3E,5Z)-4,6-difluoro-5-(1,1,3,3-tetrafluoroprop-2-enoxy)hexa-1,3,5-trien-2-yl]-4-propylcyclohexane (PubChem CID 126627031) has the molecular formula C18H22F6O and a molecular weight of 368.36 g/mol. Its IUPAC name is 1-[(3E,5Z)-4,6-difluoro-5-(1,1,3,3-tetrafluoroprop-2-enoxy)hexa-1,3,5-trien-2-yl]-4-propylcyclohexane.

Molecular Properties

• Compound Name: 1-[(3E,5Z)-4,6-difluoro-5-(1,1,3,3-tetrafluoroprop-2-enoxy)hexa-1,3,5-trien-2-yl]-4-propylcyclohexane
• PubChem CID: 126627031
• Molecular Formula: C18H22F6O
• Molecular Weight: 368.36 g/mol
• Exact Mass: 368.16
• IUPAC Name: 1-[(3E,5Z)-4,6-difluoro-5-(1,1,3,3-tetrafluoroprop-2-enoxy)hexa-1,3,5-trien-2-yl]-4-propylcyclohexane
• SMILES: C=C(/C=C(F)\C(=C\F)OC(F)(F)C=C(F)F)C1CCC(CCC)CC1
• InChI: InChI=1S/C18H22F6O/c1-3-4-13-5-7-14(8-6-13)12(2)9-15(20)16(11-19)25-18(23,24)10-17(21)22/h9-11,13-14H,2-8H2,1H3/b15-9+,16-11-
• InChIKey: MCEJBEJZWXIVHL-VGJYFWKZSA-N
• XLogP: 7.20
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.36
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-4,6-difluoro-5-(1,1,3,3-tetrafluoroprop-2-enoxy)hexa-1,3,5-trien-2-yl]-4-propylcyclohexane?

The IUPAC name of 1-[(3E,5Z)-4,6-difluoro-5-(1,1,3,3-tetrafluoroprop-2-enoxy)hexa-1,3,5-trien-2-yl]-4-propylcyclohexane (CID 126627031) is 1-[(3E,5Z)-4,6-difluoro-5-(1,1,3,3-tetrafluoroprop-2-enoxy)hexa-1,3,5-trien-2-yl]-4-propylcyclohexane.

What is the SMILES notation for 1-[(3E,5Z)-4,6-difluoro-5-(1,1,3,3-tetrafluoroprop-2-enoxy)hexa-1,3,5-trien-2-yl]-4-propylcyclohexane?

The canonical SMILES for 1-[(3E,5Z)-4,6-difluoro-5-(1,1,3,3-tetrafluoroprop-2-enoxy)hexa-1,3,5-trien-2-yl]-4-propylcyclohexane is C=C(/C=C(F)\C(=C\F)OC(F)(F)C=C(F)F)C1CCC(CCC)CC1.

What is the InChIKey of 1-[(3E,5Z)-4,6-difluoro-5-(1,1,3,3-tetrafluoroprop-2-enoxy)hexa-1,3,5-trien-2-yl]-4-propylcyclohexane?

The InChIKey is MCEJBEJZWXIVHL-VGJYFWKZSA-N. The full InChI is InChI=1S/C18H22F6O/c1-3-4-13-5-7-14(8-6-13)12(2)9-15(20)16(11-19)25-18(23,24)10-17(21)22/h9-11,13-14H,2-8H2,1H3/b15-9+,16-11-.

What are the key properties of 1-[(3E,5Z)-4,6-difluoro-5-(1,1,3,3-tetrafluoroprop-2-enoxy)hexa-1,3,5-trien-2-yl]-4-propylcyclohexane?

1-[(3E,5Z)-4,6-difluoro-5-(1,1,3,3-tetrafluoroprop-2-enoxy)hexa-1,3,5-trien-2-yl]-4-propylcyclohexane has a molecular weight of 368.36 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3E,5Z)-4,6-difluoro-5-(1,1,3,3-tetrafluoroprop-2-enoxy)hexa-1,3,5-trien-2-yl]-4-propylcyclohexane is sourced from PubChem (CID 126627031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).