2-(4-ethenylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane

C25H42F2O3 — CID 143889342

IUPAC2-(4-ethenylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane
SMILESC=CC1CCC(C2CCC(OC/C(CC)=C(F)/C(F)=C(\C)OC)CO2)CC1.CCC
InChIInChI=1S/C22H34F2O3.C3H8/c1-5-16-7-9-18(10-8-16)20-12-11-19(14-27-20)26-13-17(6-2)22(24)21(23)15(3)25-4;1-3-2/h5,16,18-20H,1,6-14H2,2-4H3;3H2,1-2H3/b21-15-,22-17-;
InChIKeyPMEVLGVDMRFMJM-IJDADGGYSA-N
MW428.60 g/mol
LogP7.44
Rot. Bonds8

About 2-(4-ethenylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane

2-(4-ethenylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane (PubChem CID 143889342) has the molecular formula C25H42F2O3 and a molecular weight of 428.60 g/mol. Its IUPAC name is 2-(4-ethenylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane.

Molecular Properties

Compound Name2-(4-ethenylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane
PubChem CID143889342
Molecular FormulaC25H42F2O3
Molecular Weight428.60 g/mol
Exact Mass428.31
IUPAC Name2-(4-ethenylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane
SMILESC=CC1CCC(C2CCC(OC/C(CC)=C(F)/C(F)=C(\C)OC)CO2)CC1.CCC
InChIInChI=1S/C22H34F2O3.C3H8/c1-5-16-7-9-18(10-8-16)20-12-11-19(14-27-20)26-13-17(6-2)22(24)21(23)15(3)25-4;1-3-2/h5,16,18-20H,1,6-14H2,2-4H3;3H2,1-2H3/b21-15-,22-17-;
InChIKeyPMEVLGVDMRFMJM-IJDADGGYSA-N
XLogP7.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

2-(4-ethylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane
CID 143889501
2-(4-ethenylcyclohexyl)-5-methoxyoxane
CID 89184529
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;propane
CID 143889327
2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-pentylcyclohexyl)oxane
CID 143889328
5-(4-ethenylphenyl)-2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane
CID 143889630
5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethenyloxane
CID 143889373
(2,3-difluoro-4-methoxyphenyl) 4-[6-(4-ethenylcyclohexyl)oxan-3-yl]cyclohexane-1-carboxylate
CID 154607400
5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021165
5-(4-ethenylcyclohexyl)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021262
2-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-ethenyloxane
CID 20599644

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane?
The IUPAC name of 2-(4-ethenylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane (CID 143889342) is 2-(4-ethenylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane.
What is the SMILES notation for 2-(4-ethenylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane?
The canonical SMILES for 2-(4-ethenylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane is C=CC1CCC(C2CCC(OC/C(CC)=C(F)/C(F)=C(\C)OC)CO2)CC1.CCC.
What is the InChIKey of 2-(4-ethenylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane?
The InChIKey is PMEVLGVDMRFMJM-IJDADGGYSA-N. The full InChI is InChI=1S/C22H34F2O3.C3H8/c1-5-16-7-9-18(10-8-16)20-12-11-19(14-27-20)26-13-17(6-2)22(24)21(23)15(3)25-4;1-3-2/h5,16,18-20H,1,6-14H2,2-4H3;3H2,1-2H3/b21-15-,22-17-;.
What are the key properties of 2-(4-ethenylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane?
2-(4-ethenylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane has a molecular weight of 428.60 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane is sourced from PubChem (CID 143889342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).