1-[(1E,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane

C21H32F2O — CID 143286462

IUPAC1-[(1E,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane
SMILESCCOC(/C=C\C(=C\F)C1CCC(C2CCC(C)CC2)CC1)=C\F
InChIInChI=1S/C21H32F2O/c1-3-24-21(15-23)13-12-20(14-22)19-10-8-18(9-11-19)17-6-4-16(2)5-7-17/h12-19H,3-11H2,1-2H3/b13-12-,20-14-,21-15-
InChIKeyOSDHEVAWISGYAQ-SQUUUTTOSA-N
MW338.48 g/mol
LogP6.88
Rot. Bonds6

About 1-[(1E,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane

1-[(1E,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane (PubChem CID 143286462) has the molecular formula C21H32F2O and a molecular weight of 338.48 g/mol. Its IUPAC name is 1-[(1E,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[(1E,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane
PubChem CID143286462
Molecular FormulaC21H32F2O
Molecular Weight338.48 g/mol
Exact Mass338.24
IUPAC Name1-[(1E,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane
SMILESCCOC(/C=C\C(=C\F)C1CCC(C2CCC(C)CC2)CC1)=C\F
InChIInChI=1S/C21H32F2O/c1-3-24-21(15-23)13-12-20(14-22)19-10-8-18(9-11-19)17-6-4-16(2)5-7-17/h12-19H,3-11H2,1-2H3/b13-12-,20-14-,21-15-
InChIKeyOSDHEVAWISGYAQ-SQUUUTTOSA-N
XLogP6.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 56.88
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 1-[(1E,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane?
The IUPAC name of 1-[(1E,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane (CID 143286462) is 1-[(1E,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[(1E,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[(1E,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane is CCOC(/C=C\C(=C\F)C1CCC(C2CCC(C)CC2)CC1)=C\F.
What is the InChIKey of 1-[(1E,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane?
The InChIKey is OSDHEVAWISGYAQ-SQUUUTTOSA-N. The full InChI is InChI=1S/C21H32F2O/c1-3-24-21(15-23)13-12-20(14-22)19-10-8-18(9-11-19)17-6-4-16(2)5-7-17/h12-19H,3-11H2,1-2H3/b13-12-,20-14-,21-15-.
What are the key properties of 1-[(1E,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane?
1-[(1E,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane has a molecular weight of 338.48 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane is sourced from PubChem (CID 143286462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).