1-[[(1E,3E,5Z)-5,6-difluoro-4-propoxyhexa-1,3,5-trienoxy]methyl]-4-(4-ethenylcyclohexyl)cycloheptane

C25H38F2O2 — CID 126727504

IUPAC1-[[(1E,3E,5Z)-5,6-difluoro-4-propoxyhexa-1,3,5-trienoxy]methyl]-4-(4-ethenylcyclohexyl)cycloheptane
SMILESC=CC1CCC(C2CCCC(CO/C=C/C=C(OCCC)\C(F)=C\F)CC2)CC1
InChIInChI=1S/C25H38F2O2/c1-3-16-29-25(24(27)18-26)9-6-17-28-19-21-7-5-8-22(15-12-21)23-13-10-20(4-2)11-14-23/h4,6,9,17-18,20-23H,2-3,5,7-8,10-16,19H2,1H3/b17-6+,24-18-,25-9+
InChIKeyDCNIACKDUAYLCB-IXJVMXNDSA-N
MW408.57 g/mol
LogP7.80
Rot. Bonds10

About 1-[[(1E,3E,5Z)-5,6-difluoro-4-propoxyhexa-1,3,5-trienoxy]methyl]-4-(4-ethenylcyclohexyl)cycloheptane

1-[[(1E,3E,5Z)-5,6-difluoro-4-propoxyhexa-1,3,5-trienoxy]methyl]-4-(4-ethenylcyclohexyl)cycloheptane (PubChem CID 126727504) has the molecular formula C25H38F2O2 and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-[[(1E,3E,5Z)-5,6-difluoro-4-propoxyhexa-1,3,5-trienoxy]methyl]-4-(4-ethenylcyclohexyl)cycloheptane.

Molecular Properties

Compound Name1-[[(1E,3E,5Z)-5,6-difluoro-4-propoxyhexa-1,3,5-trienoxy]methyl]-4-(4-ethenylcyclohexyl)cycloheptane
PubChem CID126727504
Molecular FormulaC25H38F2O2
Molecular Weight408.57 g/mol
Exact Mass408.28
IUPAC Name1-[[(1E,3E,5Z)-5,6-difluoro-4-propoxyhexa-1,3,5-trienoxy]methyl]-4-(4-ethenylcyclohexyl)cycloheptane
SMILESC=CC1CCC(C2CCCC(CO/C=C/C=C(OCCC)\C(F)=C\F)CC2)CC1
InChIInChI=1S/C25H38F2O2/c1-3-16-29-25(24(27)18-26)9-6-17-28-19-21-7-5-8-22(15-12-21)23-13-10-20(4-2)11-14-23/h4,6,9,17-18,20-23H,2-3,5,7-8,10-16,19H2,1H3/b17-6+,24-18-,25-9+
InChIKeyDCNIACKDUAYLCB-IXJVMXNDSA-N
XLogP7.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[(1E,3E,5Z)-5,6-difluoro-4-propoxyhexa-1,3,5-trienoxy]methyl]-4-(4-ethenylcyclohexyl)cycloheptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(1E,3E,5Z)-5,6-difluoro-4-propoxyhexa-1,3,5-trienoxy]methyl]-4-(4-ethenylcyclohexyl)cycloheptane?
The IUPAC name of 1-[[(1E,3E,5Z)-5,6-difluoro-4-propoxyhexa-1,3,5-trienoxy]methyl]-4-(4-ethenylcyclohexyl)cycloheptane (CID 126727504) is 1-[[(1E,3E,5Z)-5,6-difluoro-4-propoxyhexa-1,3,5-trienoxy]methyl]-4-(4-ethenylcyclohexyl)cycloheptane.
What is the SMILES notation for 1-[[(1E,3E,5Z)-5,6-difluoro-4-propoxyhexa-1,3,5-trienoxy]methyl]-4-(4-ethenylcyclohexyl)cycloheptane?
The canonical SMILES for 1-[[(1E,3E,5Z)-5,6-difluoro-4-propoxyhexa-1,3,5-trienoxy]methyl]-4-(4-ethenylcyclohexyl)cycloheptane is C=CC1CCC(C2CCCC(CO/C=C/C=C(OCCC)\C(F)=C\F)CC2)CC1.
What is the InChIKey of 1-[[(1E,3E,5Z)-5,6-difluoro-4-propoxyhexa-1,3,5-trienoxy]methyl]-4-(4-ethenylcyclohexyl)cycloheptane?
The InChIKey is DCNIACKDUAYLCB-IXJVMXNDSA-N. The full InChI is InChI=1S/C25H38F2O2/c1-3-16-29-25(24(27)18-26)9-6-17-28-19-21-7-5-8-22(15-12-21)23-13-10-20(4-2)11-14-23/h4,6,9,17-18,20-23H,2-3,5,7-8,10-16,19H2,1H3/b17-6+,24-18-,25-9+.
What are the key properties of 1-[[(1E,3E,5Z)-5,6-difluoro-4-propoxyhexa-1,3,5-trienoxy]methyl]-4-(4-ethenylcyclohexyl)cycloheptane?
1-[[(1E,3E,5Z)-5,6-difluoro-4-propoxyhexa-1,3,5-trienoxy]methyl]-4-(4-ethenylcyclohexyl)cycloheptane has a molecular weight of 408.57 g/mol, XLogP of 7.80, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1E,3E,5Z)-5,6-difluoro-4-propoxyhexa-1,3,5-trienoxy]methyl]-4-(4-ethenylcyclohexyl)cycloheptane is sourced from PubChem (CID 126727504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).