1-[1-[(3Z,5Z)-4,5-difluoro-6-methoxy-2,3-dimethylhepta-3,5-dienoxy]ethoxymethyl]-4-ethylcyclohexane;ethane

C23H42F2O3 — CID 143889397

IUPAC1-[1-[(3Z,5Z)-4,5-difluoro-6-methoxy-2,3-dimethylhepta-3,5-dienoxy]ethoxymethyl]-4-ethylcyclohexane;ethane
SMILESCC.CCC1CCC(COC(C)OCC(C)/C(C)=C(F)/C(F)=C(\C)OC)CC1
InChIInChI=1S/C21H36F2O3.C2H6/c1-7-18-8-10-19(11-9-18)13-26-17(5)25-12-14(2)15(3)20(22)21(23)16(4)24-6;1-2/h14,17-19H,7-13H2,1-6H3;1-2H3/b20-15-,21-16-;
InChIKeyCRBGLSTZCHCMED-LGHUCVCBSA-N
MW404.58 g/mol
LogP7.34
Rot. Bonds10

About 1-[1-[(3Z,5Z)-4,5-difluoro-6-methoxy-2,3-dimethylhepta-3,5-dienoxy]ethoxymethyl]-4-ethylcyclohexane;ethane

1-[1-[(3Z,5Z)-4,5-difluoro-6-methoxy-2,3-dimethylhepta-3,5-dienoxy]ethoxymethyl]-4-ethylcyclohexane;ethane (PubChem CID 143889397) has the molecular formula C23H42F2O3 and a molecular weight of 404.58 g/mol. Its IUPAC name is 1-[1-[(3Z,5Z)-4,5-difluoro-6-methoxy-2,3-dimethylhepta-3,5-dienoxy]ethoxymethyl]-4-ethylcyclohexane;ethane.

Molecular Properties

Compound Name1-[1-[(3Z,5Z)-4,5-difluoro-6-methoxy-2,3-dimethylhepta-3,5-dienoxy]ethoxymethyl]-4-ethylcyclohexane;ethane
PubChem CID143889397
Molecular FormulaC23H42F2O3
Molecular Weight404.58 g/mol
Exact Mass404.31
IUPAC Name1-[1-[(3Z,5Z)-4,5-difluoro-6-methoxy-2,3-dimethylhepta-3,5-dienoxy]ethoxymethyl]-4-ethylcyclohexane;ethane
SMILESCC.CCC1CCC(COC(C)OCC(C)/C(C)=C(F)/C(F)=C(\C)OC)CC1
InChIInChI=1S/C21H36F2O3.C2H6/c1-7-18-8-10-19(11-9-18)13-26-17(5)25-12-14(2)15(3)20(22)21(23)16(4)24-6;1-2/h14,17-19H,7-13H2,1-6H3;1-2H3/b20-15-,21-16-;
InChIKeyCRBGLSTZCHCMED-LGHUCVCBSA-N
XLogP7.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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
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
5-[4-[[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]oxymethyl]cyclohexyl]-2-ethyloxane
CID 143889724
1-[2-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]propoxy]-4-propylcyclohexane;propane
CID 143889383
5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethyloxane;ethane
CID 143889332
5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane
CID 143889241
1-(4-ethylcyclohexyl)-2-propan-2-yloxyethanol
CID 79566774
ethane;ethylcyclopropane
CID 91380076
1,4-bis(propan-2-yloxymethyl)cyclohexane
CID 18739268
1-[[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-ethylcyclohexane
CID 143291802
2-(4-ethylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane
CID 143889501

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3Z,5Z)-4,5-difluoro-6-methoxy-2,3-dimethylhepta-3,5-dienoxy]ethoxymethyl]-4-ethylcyclohexane;ethane?
The IUPAC name of 1-[1-[(3Z,5Z)-4,5-difluoro-6-methoxy-2,3-dimethylhepta-3,5-dienoxy]ethoxymethyl]-4-ethylcyclohexane;ethane (CID 143889397) is 1-[1-[(3Z,5Z)-4,5-difluoro-6-methoxy-2,3-dimethylhepta-3,5-dienoxy]ethoxymethyl]-4-ethylcyclohexane;ethane.
What is the SMILES notation for 1-[1-[(3Z,5Z)-4,5-difluoro-6-methoxy-2,3-dimethylhepta-3,5-dienoxy]ethoxymethyl]-4-ethylcyclohexane;ethane?
The canonical SMILES for 1-[1-[(3Z,5Z)-4,5-difluoro-6-methoxy-2,3-dimethylhepta-3,5-dienoxy]ethoxymethyl]-4-ethylcyclohexane;ethane is CC.CCC1CCC(COC(C)OCC(C)/C(C)=C(F)/C(F)=C(\C)OC)CC1.
What is the InChIKey of 1-[1-[(3Z,5Z)-4,5-difluoro-6-methoxy-2,3-dimethylhepta-3,5-dienoxy]ethoxymethyl]-4-ethylcyclohexane;ethane?
The InChIKey is CRBGLSTZCHCMED-LGHUCVCBSA-N. The full InChI is InChI=1S/C21H36F2O3.C2H6/c1-7-18-8-10-19(11-9-18)13-26-17(5)25-12-14(2)15(3)20(22)21(23)16(4)24-6;1-2/h14,17-19H,7-13H2,1-6H3;1-2H3/b20-15-,21-16-;.
What are the key properties of 1-[1-[(3Z,5Z)-4,5-difluoro-6-methoxy-2,3-dimethylhepta-3,5-dienoxy]ethoxymethyl]-4-ethylcyclohexane;ethane?
1-[1-[(3Z,5Z)-4,5-difluoro-6-methoxy-2,3-dimethylhepta-3,5-dienoxy]ethoxymethyl]-4-ethylcyclohexane;ethane has a molecular weight of 404.58 g/mol, XLogP of 7.34, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3Z,5Z)-4,5-difluoro-6-methoxy-2,3-dimethylhepta-3,5-dienoxy]ethoxymethyl]-4-ethylcyclohexane;ethane is sourced from PubChem (CID 143889397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).