1-[4-[[(1Z,3E,5E)-1,2-difluoro-6-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-3-yl]oxymethyl]cyclohexyl]-4-ethenylcyclohexane

C29H44F2O2 — CID 143291798

IUPAC1-[4-[[(1Z,3E,5E)-1,2-difluoro-6-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-3-yl]oxymethyl]cyclohexyl]-4-ethenylcyclohexane
SMILESC=CC1CCC(C2CCC(COC(=C/C=C/OCC3CCC(C)CC3)/C(F)=C/F)CC2)CC1
InChIInChI=1S/C29H44F2O2/c1-3-23-10-14-26(15-11-23)27-16-12-25(13-17-27)21-33-29(28(31)19-30)5-4-18-32-20-24-8-6-22(2)7-9-24/h3-5,18-19,22-27H,1,6-17,20-21H2,2H3/b18-4+,28-19-,29-5+
InChIKeyOYZGPKQDTKNSDY-HPWZOSNRSA-N
MW462.67 g/mol
LogP8.82
Rot. Bonds10

About 1-[4-[[(1Z,3E,5E)-1,2-difluoro-6-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-3-yl]oxymethyl]cyclohexyl]-4-ethenylcyclohexane

1-[4-[[(1Z,3E,5E)-1,2-difluoro-6-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-3-yl]oxymethyl]cyclohexyl]-4-ethenylcyclohexane (PubChem CID 143291798) has the molecular formula C29H44F2O2 and a molecular weight of 462.67 g/mol. Its IUPAC name is 1-[4-[[(1Z,3E,5E)-1,2-difluoro-6-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-3-yl]oxymethyl]cyclohexyl]-4-ethenylcyclohexane.

Molecular Properties

Compound Name1-[4-[[(1Z,3E,5E)-1,2-difluoro-6-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-3-yl]oxymethyl]cyclohexyl]-4-ethenylcyclohexane
PubChem CID143291798
Molecular FormulaC29H44F2O2
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Name1-[4-[[(1Z,3E,5E)-1,2-difluoro-6-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-3-yl]oxymethyl]cyclohexyl]-4-ethenylcyclohexane
SMILESC=CC1CCC(C2CCC(COC(=C/C=C/OCC3CCC(C)CC3)/C(F)=C/F)CC2)CC1
InChIInChI=1S/C29H44F2O2/c1-3-23-10-14-26(15-11-23)27-16-12-25(13-17-27)21-33-29(28(31)19-30)5-4-18-32-20-24-8-6-22(2)7-9-24/h3-5,18-19,22-27H,1,6-17,20-21H2,2H3/b18-4+,28-19-,29-5+
InChIKeyOYZGPKQDTKNSDY-HPWZOSNRSA-N
XLogP8.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 58.82
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-[4-[[(1Z,3E,5E)-1,2-difluoro-6-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-3-yl]oxymethyl]cyclohexyl]-4-ethenylcyclohexane with MolForge

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

Launch Full Analysis

Related Compounds

1-ethenyl-4-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]cyclohexane
CID 144859072
1-[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienyl]-4-methylcyclohexane
CID 143799471
(3Z,5Z)-6-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-4,5-difluorohexa-1,3,5-trien-3-ol
CID 126727490
ethane;1-ethenyl-4-[[(1Z,3Z)-4-[(4-ethenylcyclohexyl)methoxy]-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane
CID 143291793
1-[[(3Z)-3,4-difluoro-5-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane;ethane
CID 143291818
N-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylcyclohexan-1-amine
CID 163800957
1-methyl-4-[4-[2-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]ethyl]cyclohexyl]cyclohexane
CID 58665476
1-(but-2-enoxymethyl)-4-(4-ethenylcyclohexyl)cyclohexane
CID 56624136
ethane;ethene;1-ethenyl-4-methylcyclohexane
CID 142074855
1-ethenyl-4-methylcyclohexane;molecular hydrogen
CID 142076315
1-[[4-(but-3-enylperoxymethyl)cyclohexyl]methoxy]-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane
CID 59498857
1-(2-fluoroethenoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54314103

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1Z,3E,5E)-1,2-difluoro-6-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-3-yl]oxymethyl]cyclohexyl]-4-ethenylcyclohexane?
The IUPAC name of 1-[4-[[(1Z,3E,5E)-1,2-difluoro-6-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-3-yl]oxymethyl]cyclohexyl]-4-ethenylcyclohexane (CID 143291798) is 1-[4-[[(1Z,3E,5E)-1,2-difluoro-6-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-3-yl]oxymethyl]cyclohexyl]-4-ethenylcyclohexane.
What is the SMILES notation for 1-[4-[[(1Z,3E,5E)-1,2-difluoro-6-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-3-yl]oxymethyl]cyclohexyl]-4-ethenylcyclohexane?
The canonical SMILES for 1-[4-[[(1Z,3E,5E)-1,2-difluoro-6-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-3-yl]oxymethyl]cyclohexyl]-4-ethenylcyclohexane is C=CC1CCC(C2CCC(COC(=C/C=C/OCC3CCC(C)CC3)/C(F)=C/F)CC2)CC1.
What is the InChIKey of 1-[4-[[(1Z,3E,5E)-1,2-difluoro-6-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-3-yl]oxymethyl]cyclohexyl]-4-ethenylcyclohexane?
The InChIKey is OYZGPKQDTKNSDY-HPWZOSNRSA-N. The full InChI is InChI=1S/C29H44F2O2/c1-3-23-10-14-26(15-11-23)27-16-12-25(13-17-27)21-33-29(28(31)19-30)5-4-18-32-20-24-8-6-22(2)7-9-24/h3-5,18-19,22-27H,1,6-17,20-21H2,2H3/b18-4+,28-19-,29-5+.
What are the key properties of 1-[4-[[(1Z,3E,5E)-1,2-difluoro-6-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-3-yl]oxymethyl]cyclohexyl]-4-ethenylcyclohexane?
1-[4-[[(1Z,3E,5E)-1,2-difluoro-6-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-3-yl]oxymethyl]cyclohexyl]-4-ethenylcyclohexane has a molecular weight of 462.67 g/mol, XLogP of 8.82, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1Z,3E,5E)-1,2-difluoro-6-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-3-yl]oxymethyl]cyclohexyl]-4-ethenylcyclohexane is sourced from PubChem (CID 143291798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).