5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethyloxane;ethane

C24H42F2O3 — CID 143889332

IUPAC5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethyloxane;ethane
SMILESCC.CC/C(OCC1CCC(C2CCC(CC)OC2)CC1)=C(F)\C(F)=C(/C)OC
InChIInChI=1S/C22H36F2O3.C2H6/c1-5-19-12-11-18(14-26-19)17-9-7-16(8-10-17)13-27-20(6-2)22(24)21(23)15(3)25-4;1-2/h16-19H,5-14H2,1-4H3;1-2H3/b21-15-,22-20-;
InChIKeyADLJCUZYHOHPIJ-JNFYEZRJSA-N
MW416.59 g/mol
LogP7.48
Rot. Bonds8

About 5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethyloxane;ethane

5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethyloxane;ethane (PubChem CID 143889332) has the molecular formula C24H42F2O3 and a molecular weight of 416.59 g/mol. Its IUPAC name is 5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethyloxane;ethane.

Molecular Properties

Compound Name5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethyloxane;ethane
PubChem CID143889332
Molecular FormulaC24H42F2O3
Molecular Weight416.59 g/mol
Exact Mass416.31
IUPAC Name5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethyloxane;ethane
SMILESCC.CC/C(OCC1CCC(C2CCC(CC)OC2)CC1)=C(F)\C(F)=C(/C)OC
InChIInChI=1S/C22H36F2O3.C2H6/c1-5-19-12-11-18(14-26-19)17-9-7-16(8-10-17)13-27-20(6-2)22(24)21(23)15(3)25-4;1-2/h16-19H,5-14H2,1-4H3;1-2H3/b21-15-,22-20-;
InChIKeyADLJCUZYHOHPIJ-JNFYEZRJSA-N
XLogP7.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]oxymethyl]cyclohexyl]-2-ethyloxane
CID 143889724
5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethenyloxane
CID 143889373
5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane
CID 143889647
2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]oxymethyl]-5-(4-pentylcyclohexyl)oxane
CID 143889349
5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]phenyl]-2-ethyloxane
CID 143889577
5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-pentylphenyl)oxane
CID 143889555
5-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]-2-pentyloxane
CID 143889369
2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-propylcyclohexyl)oxane;propane
CID 143889653
2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-pentylcyclohexyl)oxane
CID 143889328
2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-pentylcyclohexyl)oxane;propane
CID 143889327
2-(4-ethylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane
CID 143889501
5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane
CID 143889241

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethyloxane;ethane?
The IUPAC name of 5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethyloxane;ethane (CID 143889332) is 5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethyloxane;ethane.
What is the SMILES notation for 5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethyloxane;ethane?
The canonical SMILES for 5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethyloxane;ethane is CC.CC/C(OCC1CCC(C2CCC(CC)OC2)CC1)=C(F)\C(F)=C(/C)OC.
What is the InChIKey of 5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethyloxane;ethane?
The InChIKey is ADLJCUZYHOHPIJ-JNFYEZRJSA-N. The full InChI is InChI=1S/C22H36F2O3.C2H6/c1-5-19-12-11-18(14-26-19)17-9-7-16(8-10-17)13-27-20(6-2)22(24)21(23)15(3)25-4;1-2/h16-19H,5-14H2,1-4H3;1-2H3/b21-15-,22-20-;.
What are the key properties of 5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethyloxane;ethane?
5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethyloxane;ethane has a molecular weight of 416.59 g/mol, XLogP of 7.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethyloxane;ethane is sourced from PubChem (CID 143889332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).