2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-difluoro-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol

C32H50F4O7 — CID 58752634

IUPAC2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-difluoro-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol
SMILESCCC1(COC2CC3(F)CC2(F)CC3OCC(CC)(CO)COC2CC3(F)CC2(F)CC3OCC2(CC)COC2)COC1
InChIInChI=1S/C32H50F4O7/c1-4-26(13-37,18-40-22-7-31(35)11-29(22,33)9-24(31)42-20-27(5-2)14-38-15-27)19-41-23-8-32(36)12-30(23,34)10-25(32)43-21-28(6-3)16-39-17-28/h22-25,37H,4-21H2,1-3H3
InChIKeyOYOFSXQSWNXNGX-UHFFFAOYSA-N
MW622.74 g/mol
LogP5.00
Rot. Bonds16

About 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-difluoro-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol

2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-difluoro-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol (PubChem CID 58752634) has the molecular formula C32H50F4O7 and a molecular weight of 622.74 g/mol. Its IUPAC name is 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-difluoro-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol.

Molecular Properties

Compound Name2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-difluoro-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol
PubChem CID58752634
Molecular FormulaC32H50F4O7
Molecular Weight622.74 g/mol
Exact Mass622.35
IUPAC Name2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-difluoro-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol
SMILESCCC1(COC2CC3(F)CC2(F)CC3OCC(CC)(CO)COC2CC3(F)CC2(F)CC3OCC2(CC)COC2)COC1
InChIInChI=1S/C32H50F4O7/c1-4-26(13-37,18-40-22-7-31(35)11-29(22,33)9-24(31)42-20-27(5-2)14-38-15-27)19-41-23-8-32(36)12-30(23,34)10-25(32)43-21-28(6-3)16-39-17-28/h22-25,37H,4-21H2,1-3H3
InChIKeyOYOFSXQSWNXNGX-UHFFFAOYSA-N
XLogP5.00
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.74
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-difluoro-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol with MolForge

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Related Compounds

2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-dimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol
CID 58752595
2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol
CID 58752639
2-[[7-[(3-ethyloxetan-3-yl)methoxy]-1-methyl-2-bicyclo[3.3.1]nonanyl]oxymethyl]-2-[[8-[(3-ethyloxetan-3-yl)methoxy]-1-methyl-3-bicyclo[3.3.1]nonanyl]oxymethyl]butan-1-ol
CID 58752619
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;(3-ethyloxetan-3-yl)methanol;oxetane
CID 157089919
2-[[3-ethyl-5-[(3-ethyloxetan-3-yl)methoxy]-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]oxymethyl]-2-[[1-ethyl-7-[(3-ethyloxetan-3-yl)methoxy]-3-tricyclo[3.3.1.03,7]nonanyl]oxymethyl]butan-1-ol
CID 163481628
3-[[3,5-bis[(3-ethyloxetan-3-yl)methoxymethyl]-1-adamantyl]methoxymethyl]-3-ethyloxetane
CID 23113178
[3-[(3-ethyloxetan-3-yl)methoxymethyl]oxetan-3-yl]methanol
CID 141464010
3-[4,4-bis[(3-ethyloxetan-3-yl)methoxymethyl]hexoxymethyl]-3-ethyloxetane
CID 59940311
3-ethyl-3-[[6-[(3-ethyloxetan-3-yl)methoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]methyl]oxetane
CID 11271083
3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-dimethylcyclohexyl]-2,6-dimethylcyclohexyl]oxymethyl]oxetane
CID 145474774
7-[2,2-bis(propan-2-yloxymethyl)butoxymethyl]-7-ethyl-2,4-dimethyl-1,5,3-dioxathiocane
CID 135280905
3-[[1,4-bis[(3-ethyloxetan-3-yl)methoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxymethyl]-3-ethyloxetane
CID 23113171

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-difluoro-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol?
The IUPAC name of 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-difluoro-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol (CID 58752634) is 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-difluoro-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol.
What is the SMILES notation for 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-difluoro-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol?
The canonical SMILES for 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-difluoro-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol is CCC1(COC2CC3(F)CC2(F)CC3OCC(CC)(CO)COC2CC3(F)CC2(F)CC3OCC2(CC)COC2)COC1.
What is the InChIKey of 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-difluoro-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol?
The InChIKey is OYOFSXQSWNXNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50F4O7/c1-4-26(13-37,18-40-22-7-31(35)11-29(22,33)9-24(31)42-20-27(5-2)14-38-15-27)19-41-23-8-32(36)12-30(23,34)10-25(32)43-21-28(6-3)16-39-17-28/h22-25,37H,4-21H2,1-3H3.
What are the key properties of 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-difluoro-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol?
2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-difluoro-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol has a molecular weight of 622.74 g/mol, XLogP of 5.00, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-difluoro-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol is sourced from PubChem (CID 58752634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).