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

C21H32F2O — CID 130373809

IUPAC1-[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane
SMILESCCOC(=C/C=C/C1CCC(C2CCC(C)CC2)CC1)/C(F)=C/F
InChIInChI=1S/C21H32F2O/c1-3-24-21(20(23)15-22)6-4-5-17-9-13-19(14-10-17)18-11-7-16(2)8-12-18/h4-6,15-19H,3,7-14H2,1-2H3/b5-4+,20-15-,21-6+
InChIKeyJRUVKVAOUQLDNK-KRQQMBESSA-N
MW338.48 g/mol
LogP6.88
Rot. Bonds6

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

1-[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane (PubChem CID 130373809) has the molecular formula C21H32F2O and a molecular weight of 338.48 g/mol. Its IUPAC name is 1-[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane
PubChem CID130373809
Molecular FormulaC21H32F2O
Molecular Weight338.48 g/mol
Exact Mass338.24
IUPAC Name1-[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane
SMILESCCOC(=C/C=C/C1CCC(C2CCC(C)CC2)CC1)/C(F)=C/F
InChIInChI=1S/C21H32F2O/c1-3-24-21(20(23)15-22)6-4-5-17-9-13-19(14-10-17)18-11-7-16(2)8-12-18/h4-6,15-19H,3,7-14H2,1-2H3/b5-4+,20-15-,21-6+
InChIKeyJRUVKVAOUQLDNK-KRQQMBESSA-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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Related Compounds

2-(4-Heptylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56612566
2-(4-Octylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56624612
5-(4-Ethenylcyclohexyl)-1,6-difluoro-2-methoxycyclohexa-1,3-diene
CID 66612983
2-[4-(4-Ethylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 67865238
2-[4-(4-Pentylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 67865413
2-[4-(4-Butylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 67865672
2-[4-(4-Propylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 67865828
2-[4-(4-Hexylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 67865831
2-[4-(4-Octylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 67866032
3-[4-[4-(4-Ethenylcyclohexyl)-2,3-difluorocyclohex-2-en-1-yl]cyclohexyl]-6-ethoxy-1,2-difluorocyclohexa-1,3-diene
CID 68361590
6-[4-[2-(4-Ethoxy-5-fluorocyclohexa-1,5-dien-1-yl)ethyl]cyclohexa-2,4-dien-1-yl]-1,2-difluoro-3-(4-propylcyclohexyl)cyclohexa-1,3-diene
CID 68362798
5-(2-cyclohex-2-en-1-ylpropyl)-2-[(E,3S)-6-ethoxy-3-ethyl-5-fluorohept-4-enyl]-3-fluorocyclohexa-1,3-diene
CID 71103025

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane?
The IUPAC name of 1-[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane (CID 130373809) is 1-[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane is CCOC(=C/C=C/C1CCC(C2CCC(C)CC2)CC1)/C(F)=C/F.
What is the InChIKey of 1-[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane?
The InChIKey is JRUVKVAOUQLDNK-KRQQMBESSA-N. The full InChI is InChI=1S/C21H32F2O/c1-3-24-21(20(23)15-22)6-4-5-17-9-13-19(14-10-17)18-11-7-16(2)8-12-18/h4-6,15-19H,3,7-14H2,1-2H3/b5-4+,20-15-,21-6+.
What are the key properties of 1-[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane?
1-[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienyl]-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,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane is sourced from PubChem (CID 130373809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).