5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane

C24H40F2O3 — CID 143889647

IUPAC5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane
SMILESCCCCC1CCC(C2CCC(CO/C(C)=C(F)/C(F)=C(\CC)OC)OC2)CC1
InChIInChI=1S/C24H40F2O3/c1-5-7-8-18-9-11-19(12-10-18)20-13-14-21(29-15-20)16-28-17(3)23(25)24(26)22(6-2)27-4/h18-21H,5-16H2,1-4H3/b23-17-,24-22-
InChIKeyNQPLAERQIADXBL-GQAHOOSCSA-N
MW414.58 g/mol
LogP7.23
Rot. Bonds10

About 5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane

5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane (PubChem CID 143889647) has the molecular formula C24H40F2O3 and a molecular weight of 414.58 g/mol. Its IUPAC name is 5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane.

Molecular Properties

Compound Name5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane
PubChem CID143889647
Molecular FormulaC24H40F2O3
Molecular Weight414.58 g/mol
Exact Mass414.29
IUPAC Name5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane
SMILESCCCCC1CCC(C2CCC(CO/C(C)=C(F)/C(F)=C(\CC)OC)OC2)CC1
InChIInChI=1S/C24H40F2O3/c1-5-7-8-18-9-11-19(12-10-18)20-13-14-21(29-15-20)16-28-17(3)23(25)24(26)22(6-2)27-4/h18-21H,5-16H2,1-4H3/b23-17-,24-22-
InChIKeyNQPLAERQIADXBL-GQAHOOSCSA-N
XLogP7.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 57.23
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)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]oxymethyl]-5-(4-pentylcyclohexyl)oxane
CID 143889349
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-ethyloxane;ethane
CID 143889332
5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethenyloxane
CID 143889373
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-pentylcyclohexyl)oxane;propane
CID 143889327
[5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2,2-trifluoroacetate
CID 162548246
5-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]-2-pentyloxane
CID 143889369
5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane
CID 143889761
2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-propylcyclohexyl)oxane;propane
CID 143889653
5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)oxane
CID 154524317
2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-pentyloxane
CID 143889740

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane?
The IUPAC name of 5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane (CID 143889647) is 5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane.
What is the SMILES notation for 5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane?
The canonical SMILES for 5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane is CCCCC1CCC(C2CCC(CO/C(C)=C(F)/C(F)=C(\CC)OC)OC2)CC1.
What is the InChIKey of 5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane?
The InChIKey is NQPLAERQIADXBL-GQAHOOSCSA-N. The full InChI is InChI=1S/C24H40F2O3/c1-5-7-8-18-9-11-19(12-10-18)20-13-14-21(29-15-20)16-28-17(3)23(25)24(26)22(6-2)27-4/h18-21H,5-16H2,1-4H3/b23-17-,24-22-.
What are the key properties of 5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane?
5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane has a molecular weight of 414.58 g/mol, XLogP of 7.23, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane is sourced from PubChem (CID 143889647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).