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

C24H40F2O3 — CID 143889471

IUPAC2-(4-butylcyclohexyl)-5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]oxane
SMILESCCCCC1CCC(C2CCC(CO/C(CC)=C(F)/C(F)=C(\C)OC)CO2)CC1
InChIInChI=1S/C24H40F2O3/c1-5-7-8-18-9-12-20(13-10-18)22-14-11-19(16-29-22)15-28-21(6-2)24(26)23(25)17(3)27-4/h18-20,22H,5-16H2,1-4H3/b23-17-,24-21-
InChIKeyYZQOVDUDJSPLPL-AJNWEHTDSA-N
MW414.58 g/mol
LogP7.23
Rot. Bonds10

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

2-(4-butylcyclohexyl)-5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]oxane (PubChem CID 143889471) has the molecular formula C24H40F2O3 and a molecular weight of 414.58 g/mol. Its IUPAC name is 2-(4-butylcyclohexyl)-5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]oxane.

Molecular Properties

Compound Name2-(4-butylcyclohexyl)-5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]oxane
PubChem CID143889471
Molecular FormulaC24H40F2O3
Molecular Weight414.58 g/mol
Exact Mass414.29
IUPAC Name2-(4-butylcyclohexyl)-5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]oxane
SMILESCCCCC1CCC(C2CCC(CO/C(CC)=C(F)/C(F)=C(\C)OC)CO2)CC1
InChIInChI=1S/C24H40F2O3/c1-5-7-8-18-9-12-20(13-10-18)22-14-11-19(16-29-22)15-28-21(6-2)24(26)23(25)17(3)27-4/h18-20,22H,5-16H2,1-4H3/b23-17-,24-21-
InChIKeyYZQOVDUDJSPLPL-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

2-(4-But-3-enylcyclohexyl)-5-[(4-ethoxy-2,3-difluorocyclohexa-1,3-dien-1-yl)oxymethyl]oxane
CID 117749903
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
5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-ethylcyclohexyl)oxane
CID 143889232
5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane
CID 143889241
2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-propyloxane
CID 143889251
2-Butyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
CID 143889254
2-butyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
CID 143889272
2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]-5-(4-ethylcyclohexyl)oxane
CID 143889275
5-[(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-pentylcyclohexyl)oxane
CID 143889289
5-ethyl-2-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane
CID 143889298
2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-ethenyloxane
CID 143889301

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylcyclohexyl)-5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]oxane?
The IUPAC name of 2-(4-butylcyclohexyl)-5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]oxane (CID 143889471) is 2-(4-butylcyclohexyl)-5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]oxane.
What is the SMILES notation for 2-(4-butylcyclohexyl)-5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]oxane?
The canonical SMILES for 2-(4-butylcyclohexyl)-5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]oxane is CCCCC1CCC(C2CCC(CO/C(CC)=C(F)/C(F)=C(\C)OC)CO2)CC1.
What is the InChIKey of 2-(4-butylcyclohexyl)-5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]oxane?
The InChIKey is YZQOVDUDJSPLPL-AJNWEHTDSA-N. The full InChI is InChI=1S/C24H40F2O3/c1-5-7-8-18-9-12-20(13-10-18)22-14-11-19(16-29-22)15-28-21(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 2-(4-butylcyclohexyl)-5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]oxane?
2-(4-butylcyclohexyl)-5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-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 2-(4-butylcyclohexyl)-5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]oxane is sourced from PubChem (CID 143889471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).