1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane

C21H32F2O — CID 126727554

IUPAC1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane
SMILESC=C/C(OCC)=C(F)\C(F)=C\C1CCC(C2CCC(C)CC2)CC1
InChIInChI=1S/C21H32F2O/c1-4-20(24-5-2)21(23)19(22)14-16-8-12-18(13-9-16)17-10-6-15(3)7-11-17/h4,14-18H,1,5-13H2,2-3H3/b19-14-,21-20-
InChIKeyFMDHAPVFVASOGW-BNBRPOPKSA-N
MW338.48 g/mol
LogP6.88
Rot. Bonds6

About 1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane

1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane (PubChem CID 126727554) has the molecular formula C21H32F2O and a molecular weight of 338.48 g/mol. Its IUPAC name is 1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane
PubChem CID126727554
Molecular FormulaC21H32F2O
Molecular Weight338.48 g/mol
Exact Mass338.24
IUPAC Name1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane
SMILESC=C/C(OCC)=C(F)\C(F)=C\C1CCC(C2CCC(C)CC2)CC1
InChIInChI=1S/C21H32F2O/c1-4-20(24-5-2)21(23)19(22)14-16-8-12-18(13-9-16)17-10-6-15(3)7-11-17/h4,14-18H,1,5-13H2,2-3H3/b19-14-,21-20-
InChIKeyFMDHAPVFVASOGW-BNBRPOPKSA-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

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
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
1,5-Difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,3-diene
CID 88372374
3-(4-ethenylcyclohexyl)-6-[(6Z,8E)-8-ethoxy-4-ethyl-6,7-difluorodeca-6,8-dienyl]-1,2-difluorocyclohexene
CID 88953178
1-[(2Z,4Z)-1-(4-ethenylcyclohexyl)-2,3-difluorohepta-2,4-dien-4-yl]-4-(methoxymethylidene)cyclohexane
CID 88953247
3-[(E)-2-[4-[(2E,4E)-4-ethoxy-2-fluorohepta-2,4-dienyl]cyclohexyl]ethenyl]-1,2-difluoro-6-(4-propylcyclohexyl)cyclohexa-1,3-diene
CID 88953288

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane?
The IUPAC name of 1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane (CID 126727554) is 1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane is C=C/C(OCC)=C(F)\C(F)=C\C1CCC(C2CCC(C)CC2)CC1.
What is the InChIKey of 1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane?
The InChIKey is FMDHAPVFVASOGW-BNBRPOPKSA-N. The full InChI is InChI=1S/C21H32F2O/c1-4-20(24-5-2)21(23)19(22)14-16-8-12-18(13-9-16)17-10-6-15(3)7-11-17/h4,14-18H,1,5-13H2,2-3H3/b19-14-,21-20-.
What are the key properties of 1-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane?
1-[(1Z,3Z)-4-ethoxy-2,3-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-[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane is sourced from PubChem (CID 126727554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).