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

C22H36F2O3 — CID 143889411

IUPAC2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-ethyloxane
SMILESCC/C(OCC1CCC(C2CCC(CC)CO2)CC1)=C(F)\C(F)=C(/C)OC
InChIInChI=1S/C22H36F2O3/c1-5-16-9-12-20(27-13-16)18-10-7-17(8-11-18)14-26-19(6-2)22(24)21(23)15(3)25-4/h16-18,20H,5-14H2,1-4H3/b21-15-,22-19-
InChIKeyCSNXSKQQMZXKKM-HTZDQEQBSA-N
MW386.52 g/mol
LogP6.45
Rot. Bonds8

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

2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-ethyloxane (PubChem CID 143889411) has the molecular formula C22H36F2O3 and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-ethyloxane.

Molecular Properties

Compound Name2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-ethyloxane
PubChem CID143889411
Molecular FormulaC22H36F2O3
Molecular Weight386.52 g/mol
Exact Mass386.26
IUPAC Name2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-ethyloxane
SMILESCC/C(OCC1CCC(C2CCC(CC)CO2)CC1)=C(F)\C(F)=C(/C)OC
InChIInChI=1S/C22H36F2O3/c1-5-16-9-12-20(27-13-16)18-10-7-17(8-11-18)14-26-19(6-2)22(24)21(23)15(3)25-4/h16-18,20H,5-14H2,1-4H3/b21-15-,22-19-
InChIKeyCSNXSKQQMZXKKM-HTZDQEQBSA-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

7,8-difluoro-2,5,6-trimethyl-3,4,4a,5-tetrahydro-2H-chromene
CID 90128196
5-[[4-(4-Butoxy-2,3-difluorocyclohexa-1,3-dien-1-yl)cyclohexyl]oxymethyl]-2-propyloxane
CID 117749921
2-Butyl-5-[[4-(2,3-difluoro-6-methyl-4-propoxycyclohexa-1,3-dien-1-yl)cyclohexyl]oxymethyl]oxane
CID 117749948
2-(4-But-3-enylcyclohexyl)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane
CID 121476258
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-butyl-5-(4-pentylcyclohexyl)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran
CID 140011575
1-Butoxy-5,6-difluoro-4-[(4-propylcyclohexyl)methoxy]cyclohexa-1,3-diene
CID 142342619
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-ethyloxane?
The IUPAC name of 2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-ethyloxane (CID 143889411) is 2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-ethyloxane.
What is the SMILES notation for 2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-ethyloxane?
The canonical SMILES for 2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-ethyloxane is CC/C(OCC1CCC(C2CCC(CC)CO2)CC1)=C(F)\C(F)=C(/C)OC.
What is the InChIKey of 2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-ethyloxane?
The InChIKey is CSNXSKQQMZXKKM-HTZDQEQBSA-N. The full InChI is InChI=1S/C22H36F2O3/c1-5-16-9-12-20(27-13-16)18-10-7-17(8-11-18)14-26-19(6-2)22(24)21(23)15(3)25-4/h16-18,20H,5-14H2,1-4H3/b21-15-,22-19-.
What are the key properties of 2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-ethyloxane?
2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-ethyloxane 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-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-ethyloxane is sourced from PubChem (CID 143889411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).