1-[2-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]propoxy]-4-propylcyclohexane;propane

C26H48F2O3 — CID 143889383

IUPAC1-[2-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]propoxy]-4-propylcyclohexane;propane
SMILESCCC.CCCC1CCC(OCC(C)OCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC1
InChIInChI=1S/C23H40F2O3.C3H8/c1-7-9-19-10-12-20(13-11-19)28-15-17(4)27-14-16(3)21(8-2)23(25)22(24)18(5)26-6;1-3-2/h16-17,19-20H,7-15H2,1-6H3;3H2,1-2H3/b22-18-,23-21-;
InChIKeyHYHJGPUMZXZDEH-ZRAYPICUSA-N
MW446.66 g/mol
LogP8.30
Rot. Bonds12

About 1-[2-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]propoxy]-4-propylcyclohexane;propane

1-[2-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]propoxy]-4-propylcyclohexane;propane (PubChem CID 143889383) has the molecular formula C26H48F2O3 and a molecular weight of 446.66 g/mol. Its IUPAC name is 1-[2-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]propoxy]-4-propylcyclohexane;propane.

Molecular Properties

Compound Name1-[2-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]propoxy]-4-propylcyclohexane;propane
PubChem CID143889383
Molecular FormulaC26H48F2O3
Molecular Weight446.66 g/mol
Exact Mass446.36
IUPAC Name1-[2-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]propoxy]-4-propylcyclohexane;propane
SMILESCCC.CCCC1CCC(OCC(C)OCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC1
InChIInChI=1S/C23H40F2O3.C3H8/c1-7-9-19-10-12-20(13-11-19)28-15-17(4)27-14-16(3)21(8-2)23(25)22(24)18(5)26-6;1-3-2/h16-17,19-20H,7-15H2,1-6H3;3H2,1-2H3/b22-18-,23-21-;
InChIKeyHYHJGPUMZXZDEH-ZRAYPICUSA-N
XLogP8.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 58.30
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

1-butyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane
CID 143889259
5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane
CID 143889241
2-butyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane
CID 143889305
2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-propylcyclohexyl)oxane;propane
CID 143889653
1-[1-[(3Z,5Z)-4,5-difluoro-6-methoxy-2,3-dimethylhepta-3,5-dienoxy]ethoxymethyl]-4-ethylcyclohexane;ethane
CID 143889397
2-butyl-5-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane;propane
CID 143889482
5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane
CID 143889761
1-[4-[(4-propylcyclohexyl)oxymethyl]cyclohexyl]pentan-3-one
CID 70445131
2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-pentylcyclohexyl)oxane;propane
CID 143889327
1-methoxy-4-[2-[4-(2-methoxypropoxy)cyclohexyl]propan-2-yl]cyclohexane
CID 145052440
2-(4-ethylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane
CID 143889501
ethane;propane;propylcyclopropane
CID 145406182

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]propoxy]-4-propylcyclohexane;propane?
The IUPAC name of 1-[2-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]propoxy]-4-propylcyclohexane;propane (CID 143889383) is 1-[2-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]propoxy]-4-propylcyclohexane;propane.
What is the SMILES notation for 1-[2-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]propoxy]-4-propylcyclohexane;propane?
The canonical SMILES for 1-[2-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]propoxy]-4-propylcyclohexane;propane is CCC.CCCC1CCC(OCC(C)OCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC1.
What is the InChIKey of 1-[2-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]propoxy]-4-propylcyclohexane;propane?
The InChIKey is HYHJGPUMZXZDEH-ZRAYPICUSA-N. The full InChI is InChI=1S/C23H40F2O3.C3H8/c1-7-9-19-10-12-20(13-11-19)28-15-17(4)27-14-16(3)21(8-2)23(25)22(24)18(5)26-6;1-3-2/h16-17,19-20H,7-15H2,1-6H3;3H2,1-2H3/b22-18-,23-21-;.
What are the key properties of 1-[2-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]propoxy]-4-propylcyclohexane;propane?
1-[2-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]propoxy]-4-propylcyclohexane;propane has a molecular weight of 446.66 g/mol, XLogP of 8.30, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]propoxy]-4-propylcyclohexane;propane is sourced from PubChem (CID 143889383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).