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

C32H54O7 — CID 58752639

IUPAC2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol
SMILESCCC1(COC2CC3CC2CC3OCC(CC)(CO)COC2CC3CC2CC3OCC2(CC)COC2)COC1
InChIInChI=1S/C32H54O7/c1-4-30(13-33,18-36-26-9-24-7-22(26)11-28(24)38-20-31(5-2)14-34-15-31)19-37-27-10-25-8-23(27)12-29(25)39-21-32(6-3)16-35-17-32/h22-29,33H,4-21H2,1-3H3
InChIKeyYHWKIYAINRBMNC-UHFFFAOYSA-N
MW550.78 g/mol
LogP4.63
Rot. Bonds16

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

2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol (PubChem CID 58752639) has the molecular formula C32H54O7 and a molecular weight of 550.78 g/mol. Its IUPAC name is 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol.

Molecular Properties

Compound Name2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol
PubChem CID58752639
Molecular FormulaC32H54O7
Molecular Weight550.78 g/mol
Exact Mass550.39
IUPAC Name2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol
SMILESCCC1(COC2CC3CC2CC3OCC(CC)(CO)COC2CC3CC2CC3OCC2(CC)COC2)COC1
InChIInChI=1S/C32H54O7/c1-4-30(13-33,18-36-26-9-24-7-22(26)11-28(24)38-20-31(5-2)14-34-15-31)19-37-27-10-25-8-23(27)12-29(25)39-21-32(6-3)16-35-17-32/h22-29,33H,4-21H2,1-3H3
InChIKeyYHWKIYAINRBMNC-UHFFFAOYSA-N
XLogP4.63
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.78
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-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-difluoro-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol
CID 58752634
CID 154594581
CID 154594581
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-[[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
3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-dimethylcyclohexyl]-2,6-dimethylcyclohexyl]oxymethyl]oxetane
CID 145474774
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-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-[[1,4-bis[(3-ethyloxetan-3-yl)methoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxymethyl]-3-ethyloxetane
CID 23113171
3-[(3-ethyloxetan-3-yl)methoxy]-9-oxabicyclo[4.2.1]nonane
CID 70851374
3-ethyl-3-(ethylperoxymethyl)oxetane
CID 151175316

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol?
The IUPAC name of 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol (CID 58752639) is 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-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]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol?
The canonical SMILES for 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol is CCC1(COC2CC3CC2CC3OCC(CC)(CO)COC2CC3CC2CC3OCC2(CC)COC2)COC1.
What is the InChIKey of 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol?
The InChIKey is YHWKIYAINRBMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O7/c1-4-30(13-33,18-36-26-9-24-7-22(26)11-28(24)38-20-31(5-2)14-34-15-31)19-37-27-10-25-8-23(27)12-29(25)39-21-32(6-3)16-35-17-32/h22-29,33H,4-21H2,1-3H3.
What are the key properties of 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol?
2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol has a molecular weight of 550.78 g/mol, XLogP of 4.63, 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]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol is sourced from PubChem (CID 58752639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).