1-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-4-(4-propylcyclohexyl)cyclohexane

C24H38F2O — CID 134374981

IUPAC1-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-4-(4-propylcyclohexyl)cyclohexane
SMILESC=C(/C(F)=C(F)\C(=C/C)OCC)C1CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C24H38F2O/c1-5-8-18-9-11-20(12-10-18)21-15-13-19(14-16-21)17(4)23(25)24(26)22(6-2)27-7-3/h6,18-21H,4-5,7-16H2,1-3H3/b22-6+,24-23-
InChIKeyJGXZYMCBGZVUCT-YDSYTZAESA-N
MW380.56 g/mol
LogP8.05
Rot. Bonds8

About 1-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-4-(4-propylcyclohexyl)cyclohexane

1-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-4-(4-propylcyclohexyl)cyclohexane (PubChem CID 134374981) has the molecular formula C24H38F2O and a molecular weight of 380.56 g/mol. Its IUPAC name is 1-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-4-(4-propylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-4-(4-propylcyclohexyl)cyclohexane
PubChem CID134374981
Molecular FormulaC24H38F2O
Molecular Weight380.56 g/mol
Exact Mass380.29
IUPAC Name1-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-4-(4-propylcyclohexyl)cyclohexane
SMILESC=C(/C(F)=C(F)\C(=C/C)OCC)C1CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C24H38F2O/c1-5-8-18-9-11-20(12-10-18)21-15-13-19(14-16-21)17(4)23(25)24(26)22(6-2)27-7-3/h6,18-21H,4-5,7-16H2,1-3H3/b22-6+,24-23-
InChIKeyJGXZYMCBGZVUCT-YDSYTZAESA-N
XLogP8.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.56
LogP ≤ 58.05
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-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-4-(4-propylcyclohexyl)cyclohexane?
The IUPAC name of 1-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-4-(4-propylcyclohexyl)cyclohexane (CID 134374981) is 1-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-4-(4-propylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-4-(4-propylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-4-(4-propylcyclohexyl)cyclohexane is C=C(/C(F)=C(F)\C(=C/C)OCC)C1CCC(C2CCC(CCC)CC2)CC1.
What is the InChIKey of 1-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-4-(4-propylcyclohexyl)cyclohexane?
The InChIKey is JGXZYMCBGZVUCT-YDSYTZAESA-N. The full InChI is InChI=1S/C24H38F2O/c1-5-8-18-9-11-20(12-10-18)21-15-13-19(14-16-21)17(4)23(25)24(26)22(6-2)27-7-3/h6,18-21H,4-5,7-16H2,1-3H3/b22-6+,24-23-.
What are the key properties of 1-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-4-(4-propylcyclohexyl)cyclohexane?
1-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-4-(4-propylcyclohexyl)cyclohexane has a molecular weight of 380.56 g/mol, XLogP of 8.05, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-4-(4-propylcyclohexyl)cyclohexane is sourced from PubChem (CID 134374981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).