2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]-5-(4-ethylcyclohexyl)oxane

C22H36F2O3 — CID 143889275

IUPAC2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]-5-(4-ethylcyclohexyl)oxane
SMILESCC/C(OC)=C(F)\C(F)=C(/C)OCC1CCC(C2CCC(CC)CC2)CO1
InChIInChI=1S/C22H36F2O3/c1-5-16-7-9-17(10-8-16)18-11-12-19(27-13-18)14-26-15(3)21(23)22(24)20(6-2)25-4/h16-19H,5-14H2,1-4H3/b21-15-,22-20-
InChIKeySGAYCNCENPDAJF-FAEUNECHSA-N
MW386.52 g/mol
LogP6.45
Rot. Bonds8

About 2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]-5-(4-ethylcyclohexyl)oxane

2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]-5-(4-ethylcyclohexyl)oxane (PubChem CID 143889275) has the molecular formula C22H36F2O3 and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]-5-(4-ethylcyclohexyl)oxane.

Molecular Properties

Compound Name2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]-5-(4-ethylcyclohexyl)oxane
PubChem CID143889275
Molecular FormulaC22H36F2O3
Molecular Weight386.52 g/mol
Exact Mass386.26
IUPAC Name2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]-5-(4-ethylcyclohexyl)oxane
SMILESCC/C(OC)=C(F)\C(F)=C(/C)OCC1CCC(C2CCC(CC)CC2)CO1
InChIInChI=1S/C22H36F2O3/c1-5-16-7-9-17(10-8-16)18-11-12-19(27-13-18)14-26-15(3)21(23)22(24)20(6-2)25-4/h16-19H,5-14H2,1-4H3/b21-15-,22-20-
InChIKeySGAYCNCENPDAJF-FAEUNECHSA-N
XLogP6.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 56.45
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

2-[2-(4-Ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-pentylcyclohexyl)oxane
CID 121476292
2-[2-(4-Ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-methylcyclohexyl)oxane
CID 121478627
5-(4-Ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane
CID 137398085
2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-propyloxane
CID 143889224
5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-ethylcyclohexyl)oxane
CID 143889232
2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-propyloxane
CID 143889251
2-[5-(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-pentyloxane
CID 143889260
2-[5-(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-propyloxane
CID 143889283
5-[(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-pentylcyclohexyl)oxane
CID 143889289
2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-ethenyloxane
CID 143889301
2-butyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane
CID 143889305
5-[(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-propylcyclohexyl)oxane
CID 143889321

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]-5-(4-ethylcyclohexyl)oxane?
The IUPAC name of 2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]-5-(4-ethylcyclohexyl)oxane (CID 143889275) is 2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]-5-(4-ethylcyclohexyl)oxane.
What is the SMILES notation for 2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]-5-(4-ethylcyclohexyl)oxane?
The canonical SMILES for 2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]-5-(4-ethylcyclohexyl)oxane is CC/C(OC)=C(F)\C(F)=C(/C)OCC1CCC(C2CCC(CC)CC2)CO1.
What is the InChIKey of 2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]-5-(4-ethylcyclohexyl)oxane?
The InChIKey is SGAYCNCENPDAJF-FAEUNECHSA-N. The full InChI is InChI=1S/C22H36F2O3/c1-5-16-7-9-17(10-8-16)18-11-12-19(27-13-18)14-26-15(3)21(23)22(24)20(6-2)25-4/h16-19H,5-14H2,1-4H3/b21-15-,22-20-.
What are the key properties of 2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]-5-(4-ethylcyclohexyl)oxane?
2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]-5-(4-ethylcyclohexyl)oxane has a molecular weight of 386.52 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]-5-(4-ethylcyclohexyl)oxane is sourced from PubChem (CID 143889275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).