1-but-3-enyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane

C25H38F2O2 — CID 143243700

IUPAC1-but-3-enyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane
SMILESC=CCCC1CCC(C2CCC(COC(=C)/C(F)=C(/F)C(=C)OCC)CC2)CC1
InChIInChI=1S/C25H38F2O2/c1-5-7-8-20-9-13-22(14-10-20)23-15-11-21(12-16-23)17-29-19(4)25(27)24(26)18(3)28-6-2/h5,20-23H,1,3-4,6-17H2,2H3/b25-24-
InChIKeyXWHCFYLSONLZBN-IZHYLOQSSA-N
MW408.57 g/mol
LogP7.80
Rot. Bonds11

About 1-but-3-enyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane

1-but-3-enyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane (PubChem CID 143243700) has the molecular formula C25H38F2O2 and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-but-3-enyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-but-3-enyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane
PubChem CID143243700
Molecular FormulaC25H38F2O2
Molecular Weight408.57 g/mol
Exact Mass408.28
IUPAC Name1-but-3-enyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane
SMILESC=CCCC1CCC(C2CCC(COC(=C)/C(F)=C(/F)C(=C)OCC)CC2)CC1
InChIInChI=1S/C25H38F2O2/c1-5-7-8-20-9-13-22(14-10-20)23-15-11-21(12-16-23)17-29-19(4)25(27)24(26)18(3)28-6-2/h5,20-23H,1,3-4,6-17H2,2H3/b25-24-
InChIKeyXWHCFYLSONLZBN-IZHYLOQSSA-N
XLogP7.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-but-3-enyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane (CID 143243700) is 1-but-3-enyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-but-3-enyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-but-3-enyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane is C=CCCC1CCC(C2CCC(COC(=C)/C(F)=C(/F)C(=C)OCC)CC2)CC1.
What is the InChIKey of 1-but-3-enyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane?
The InChIKey is XWHCFYLSONLZBN-IZHYLOQSSA-N. The full InChI is InChI=1S/C25H38F2O2/c1-5-7-8-20-9-13-22(14-10-20)23-15-11-21(12-16-23)17-29-19(4)25(27)24(26)18(3)28-6-2/h5,20-23H,1,3-4,6-17H2,2H3/b25-24-.
What are the key properties of 1-but-3-enyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane?
1-but-3-enyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane has a molecular weight of 408.57 g/mol, XLogP of 7.80, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-[4-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 143243700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).