5-butyl-2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane

C24H40F2O3 — CID 143889336

IUPAC5-butyl-2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane
SMILESCCCCC1CCC(C2CCC(CO/C(CC)=C(F)/C(F)=C(\C)OC)CC2)OC1
InChIInChI=1S/C24H40F2O3/c1-5-7-8-18-11-14-22(29-15-18)20-12-9-19(10-13-20)16-28-21(6-2)24(26)23(25)17(3)27-4/h18-20,22H,5-16H2,1-4H3/b23-17-,24-21-
InChIKeyBHJAJERAPOYMIZ-AJNWEHTDSA-N
MW414.58 g/mol
LogP7.23
Rot. Bonds10

About 5-butyl-2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane

5-butyl-2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane (PubChem CID 143889336) has the molecular formula C24H40F2O3 and a molecular weight of 414.58 g/mol. Its IUPAC name is 5-butyl-2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane.

Molecular Properties

Compound Name5-butyl-2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane
PubChem CID143889336
Molecular FormulaC24H40F2O3
Molecular Weight414.58 g/mol
Exact Mass414.29
IUPAC Name5-butyl-2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane
SMILESCCCCC1CCC(C2CCC(CO/C(CC)=C(F)/C(F)=C(\C)OC)CC2)OC1
InChIInChI=1S/C24H40F2O3/c1-5-7-8-18-11-14-22(29-15-18)20-12-9-19(10-13-20)16-28-21(6-2)24(26)23(25)17(3)27-4/h18-20,22H,5-16H2,1-4H3/b23-17-,24-21-
InChIKeyBHJAJERAPOYMIZ-AJNWEHTDSA-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

7,8-difluoro-2,5,6-trimethyl-3,4,4a,5-tetrahydro-2H-chromene
CID 90128196
5-[[4-(4-Butoxy-2,3-difluorocyclohexa-1,3-dien-1-yl)cyclohexyl]oxymethyl]-2-propyloxane
CID 117749921
2-Butyl-5-[[4-(2,3-difluoro-6-methyl-4-propoxycyclohexa-1,3-dien-1-yl)cyclohexyl]oxymethyl]oxane
CID 117749948
2-(4-But-3-enylcyclohexyl)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane
CID 121476258
2-[2-(4-Ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-pentylcyclohexyl)oxane
CID 121476292
2-[2-(4-Ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-methylcyclohexyl)oxane
CID 121478627
5-(4-Ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane
CID 137398085
2-butyl-5-(4-pentylcyclohexyl)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran
CID 140011575
1-Butoxy-5,6-difluoro-4-[(4-propylcyclohexyl)methoxy]cyclohexa-1,3-diene
CID 142342619
5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-ethylcyclohexyl)oxane
CID 143889232
2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-propyloxane
CID 143889251
2-[5-(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-pentyloxane
CID 143889260

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane?
The IUPAC name of 5-butyl-2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane (CID 143889336) is 5-butyl-2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane.
What is the SMILES notation for 5-butyl-2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane?
The canonical SMILES for 5-butyl-2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane is CCCCC1CCC(C2CCC(CO/C(CC)=C(F)/C(F)=C(\C)OC)CC2)OC1.
What is the InChIKey of 5-butyl-2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane?
The InChIKey is BHJAJERAPOYMIZ-AJNWEHTDSA-N. The full InChI is InChI=1S/C24H40F2O3/c1-5-7-8-18-11-14-22(29-15-18)20-12-9-19(10-13-20)16-28-21(6-2)24(26)23(25)17(3)27-4/h18-20,22H,5-16H2,1-4H3/b23-17-,24-21-.
What are the key properties of 5-butyl-2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane?
5-butyl-2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]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-butyl-2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane is sourced from PubChem (CID 143889336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).