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

C26H46F2O3 — CID 143889653

IUPAC2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-propylcyclohexyl)oxane;propane
SMILESCCC.CCCC1CCC(C2CCC(OC/C(CC)=C(F)/C(F)=C(\C)OC)OC2)CC1
InChIInChI=1S/C23H38F2O3.C3H8/c1-5-7-17-8-10-19(11-9-17)20-12-13-21(28-15-20)27-14-18(6-2)23(25)22(24)16(3)26-4;1-3-2/h17,19-21H,5-15H2,1-4H3;3H2,1-2H3/b22-16-,23-18-;
InChIKeyQHEJHSMJEKGDMF-ZORSMMGSSA-N
MW444.65 g/mol
LogP8.26
Rot. Bonds9

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

2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-propylcyclohexyl)oxane;propane (PubChem CID 143889653) has the molecular formula C26H46F2O3 and a molecular weight of 444.65 g/mol. Its IUPAC name is 2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-propylcyclohexyl)oxane;propane.

Molecular Properties

Compound Name2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-propylcyclohexyl)oxane;propane
PubChem CID143889653
Molecular FormulaC26H46F2O3
Molecular Weight444.65 g/mol
Exact Mass444.34
IUPAC Name2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-propylcyclohexyl)oxane;propane
SMILESCCC.CCCC1CCC(C2CCC(OC/C(CC)=C(F)/C(F)=C(\C)OC)OC2)CC1
InChIInChI=1S/C23H38F2O3.C3H8/c1-5-7-17-8-10-19(11-9-17)20-12-13-21(28-15-20)27-14-18(6-2)23(25)22(24)16(3)26-4;1-3-2/h17,19-21H,5-15H2,1-4H3;3H2,1-2H3/b22-16-,23-18-;
InChIKeyQHEJHSMJEKGDMF-ZORSMMGSSA-N
XLogP8.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.65
LogP ≤ 58.26
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-[(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-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]-2-pentyloxane
CID 143889369
2-(4-ethylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane
CID 143889501
2-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]oxane
CID 58620462
5-(4-ethenylphenyl)-2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane
CID 143889630
2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]oxymethyl]-5-(4-pentylcyclohexyl)oxane
CID 143889349
2-(4-ethenylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane
CID 143889342
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
5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethyloxane;ethane
CID 143889332

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-propylcyclohexyl)oxane;propane?
The IUPAC name of 2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-propylcyclohexyl)oxane;propane (CID 143889653) is 2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-propylcyclohexyl)oxane;propane.
What is the SMILES notation for 2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-propylcyclohexyl)oxane;propane?
The canonical SMILES for 2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-propylcyclohexyl)oxane;propane is CCC.CCCC1CCC(C2CCC(OC/C(CC)=C(F)/C(F)=C(\C)OC)OC2)CC1.
What is the InChIKey of 2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-propylcyclohexyl)oxane;propane?
The InChIKey is QHEJHSMJEKGDMF-ZORSMMGSSA-N. The full InChI is InChI=1S/C23H38F2O3.C3H8/c1-5-7-17-8-10-19(11-9-17)20-12-13-21(28-15-20)27-14-18(6-2)23(25)22(24)16(3)26-4;1-3-2/h17,19-21H,5-15H2,1-4H3;3H2,1-2H3/b22-16-,23-18-;.
What are the key properties of 2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-propylcyclohexyl)oxane;propane?
2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-propylcyclohexyl)oxane;propane has a molecular weight of 444.65 g/mol, XLogP of 8.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-propylcyclohexyl)oxane;propane is sourced from PubChem (CID 143889653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).