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

C28H50F2O3 — CID 143889327

IUPAC2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-pentylcyclohexyl)oxane;propane
SMILESCCC.CCCCCC1CCC(C2CCC(OC/C(CC)=C(F)/C(F)=C(\C)OC)OC2)CC1
InChIInChI=1S/C25H42F2O3.C3H8/c1-5-7-8-9-19-10-12-21(13-11-19)22-14-15-23(30-17-22)29-16-20(6-2)25(27)24(26)18(3)28-4;1-3-2/h19,21-23H,5-17H2,1-4H3;3H2,1-2H3/b24-18-,25-20-;
InChIKeyXLJCCUBCOGVJBL-XQCOEMDXSA-N
MW472.70 g/mol
LogP9.04
Rot. Bonds11

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

2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-pentylcyclohexyl)oxane;propane (PubChem CID 143889327) has the molecular formula C28H50F2O3 and a molecular weight of 472.70 g/mol. Its IUPAC name is 2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-pentylcyclohexyl)oxane;propane.

Molecular Properties

Compound Name2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-pentylcyclohexyl)oxane;propane
PubChem CID143889327
Molecular FormulaC28H50F2O3
Molecular Weight472.70 g/mol
Exact Mass472.37
IUPAC Name2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-pentylcyclohexyl)oxane;propane
SMILESCCC.CCCCCC1CCC(C2CCC(OC/C(CC)=C(F)/C(F)=C(\C)OC)OC2)CC1
InChIInChI=1S/C25H42F2O3.C3H8/c1-5-7-8-9-19-10-12-21(13-11-19)22-14-15-23(30-17-22)29-16-20(6-2)25(27)24(26)18(3)28-4;1-3-2/h19,21-23H,5-17H2,1-4H3;3H2,1-2H3/b24-18-,25-20-;
InChIKeyXLJCCUBCOGVJBL-XQCOEMDXSA-N
XLogP9.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.70
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
CID 143889328
2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-propylcyclohexyl)oxane;propane
CID 143889653
5-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]-2-pentyloxane
CID 143889369
2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]oxymethyl]-5-(4-pentylcyclohexyl)oxane
CID 143889349
2-(4-ethylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane
CID 143889501
5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane
CID 143889647
5-(4-ethenylphenyl)-2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane
CID 143889630
2-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]oxane
CID 58620462
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
2-(4-butylphenyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane
CID 143889711
2-ethenyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 58620646

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-pentylcyclohexyl)oxane;propane?
The IUPAC name of 2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-pentylcyclohexyl)oxane;propane (CID 143889327) is 2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-pentylcyclohexyl)oxane;propane.
What is the SMILES notation for 2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-pentylcyclohexyl)oxane;propane?
The canonical SMILES for 2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-pentylcyclohexyl)oxane;propane is CCC.CCCCCC1CCC(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-pentylcyclohexyl)oxane;propane?
The InChIKey is XLJCCUBCOGVJBL-XQCOEMDXSA-N. The full InChI is InChI=1S/C25H42F2O3.C3H8/c1-5-7-8-9-19-10-12-21(13-11-19)22-14-15-23(30-17-22)29-16-20(6-2)25(27)24(26)18(3)28-4;1-3-2/h19,21-23H,5-17H2,1-4H3;3H2,1-2H3/b24-18-,25-20-;.
What are the key properties of 2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-pentylcyclohexyl)oxane;propane?
2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-pentylcyclohexyl)oxane;propane has a molecular weight of 472.70 g/mol, XLogP of 9.04, 11 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-pentylcyclohexyl)oxane;propane is sourced from PubChem (CID 143889327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).