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

C22H36F2O3 — CID 143889232

IUPAC5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-ethylcyclohexyl)oxane
SMILESCC/C(OCC1CCC(C2CCC(CC)CC2)OC1)=C(F)\C(F)=C(/C)OC
InChIInChI=1S/C22H36F2O3/c1-5-16-7-10-18(11-8-16)20-12-9-17(14-27-20)13-26-19(6-2)22(24)21(23)15(3)25-4/h16-18,20H,5-14H2,1-4H3/b21-15-,22-19-
InChIKeySAAKOBHFPCQXDM-HTZDQEQBSA-N
MW386.52 g/mol
LogP6.45
Rot. Bonds8

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

5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-ethylcyclohexyl)oxane (PubChem CID 143889232) has the molecular formula C22H36F2O3 and a molecular weight of 386.52 g/mol. Its IUPAC name is 5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-ethylcyclohexyl)oxane.

Molecular Properties

Compound Name5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-ethylcyclohexyl)oxane
PubChem CID143889232
Molecular FormulaC22H36F2O3
Molecular Weight386.52 g/mol
Exact Mass386.26
IUPAC Name5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-ethylcyclohexyl)oxane
SMILESCC/C(OCC1CCC(C2CCC(CC)CC2)OC1)=C(F)\C(F)=C(/C)OC
InChIInChI=1S/C22H36F2O3/c1-5-16-7-10-18(11-8-16)20-12-9-17(14-27-20)13-26-19(6-2)22(24)21(23)15(3)25-4/h16-18,20H,5-14H2,1-4H3/b21-15-,22-19-
InChIKeySAAKOBHFPCQXDM-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

2-(4-But-3-enylcyclohexyl)-5-[(4-ethoxy-2,3-difluorocyclohexa-1,3-dien-1-yl)oxymethyl]oxane
CID 117749903
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
5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane
CID 143889241
2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-propyloxane
CID 143889251
2-Butyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
CID 143889254
2-butyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
CID 143889272
2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]-5-(4-ethylcyclohexyl)oxane
CID 143889275
5-[(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-pentylcyclohexyl)oxane
CID 143889289
5-ethyl-2-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane
CID 143889298
2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-ethenyloxane
CID 143889301
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 5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-ethylcyclohexyl)oxane?
The IUPAC name of 5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-ethylcyclohexyl)oxane (CID 143889232) is 5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-ethylcyclohexyl)oxane.
What is the SMILES notation for 5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-ethylcyclohexyl)oxane?
The canonical SMILES for 5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-ethylcyclohexyl)oxane is CC/C(OCC1CCC(C2CCC(CC)CC2)OC1)=C(F)\C(F)=C(/C)OC.
What is the InChIKey of 5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-ethylcyclohexyl)oxane?
The InChIKey is SAAKOBHFPCQXDM-HTZDQEQBSA-N. The full InChI is InChI=1S/C22H36F2O3/c1-5-16-7-10-18(11-8-16)20-12-9-17(14-27-20)13-26-19(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 5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-ethylcyclohexyl)oxane?
5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(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 5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-ethylcyclohexyl)oxane is sourced from PubChem (CID 143889232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).