3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-dimethylcyclohexyl]-2,6-dimethylcyclohexyl]oxymethyl]oxetane

C28H50O4 — CID 145474774

IUPAC3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-dimethylcyclohexyl]-2,6-dimethylcyclohexyl]oxymethyl]oxetane
SMILESCCC1(COC2C(C)CC(C3CC(C)C(OCC4(CC)COC4)C(C)C3)CC2C)COC1
InChIInChI=1S/C28H50O4/c1-7-27(13-29-14-27)17-31-25-19(3)9-23(10-20(25)4)24-11-21(5)26(22(6)12-24)32-18-28(8-2)15-30-16-28/h19-26H,7-18H2,1-6H3
InChIKeyLJKISWAMDRRTTL-UHFFFAOYSA-N
MW450.70 g/mol
LogP5.97
Rot. Bonds9

About 3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-dimethylcyclohexyl]-2,6-dimethylcyclohexyl]oxymethyl]oxetane

3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-dimethylcyclohexyl]-2,6-dimethylcyclohexyl]oxymethyl]oxetane (PubChem CID 145474774) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is 3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-dimethylcyclohexyl]-2,6-dimethylcyclohexyl]oxymethyl]oxetane.

Molecular Properties

Compound Name3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-dimethylcyclohexyl]-2,6-dimethylcyclohexyl]oxymethyl]oxetane
PubChem CID145474774
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-dimethylcyclohexyl]-2,6-dimethylcyclohexyl]oxymethyl]oxetane
SMILESCCC1(COC2C(C)CC(C3CC(C)C(OCC4(CC)COC4)C(C)C3)CC2C)COC1
InChIInChI=1S/C28H50O4/c1-7-27(13-29-14-27)17-31-25-19(3)9-23(10-20(25)4)24-11-21(5)26(22(6)12-24)32-18-28(8-2)15-30-16-28/h19-26H,7-18H2,1-6H3
InChIKeyLJKISWAMDRRTTL-UHFFFAOYSA-N
XLogP5.97
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-dimethylcyclohexyl]-2,6-dimethylcyclohexyl]oxymethyl]oxetane?
The IUPAC name of 3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-dimethylcyclohexyl]-2,6-dimethylcyclohexyl]oxymethyl]oxetane (CID 145474774) is 3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-dimethylcyclohexyl]-2,6-dimethylcyclohexyl]oxymethyl]oxetane.
What is the SMILES notation for 3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-dimethylcyclohexyl]-2,6-dimethylcyclohexyl]oxymethyl]oxetane?
The canonical SMILES for 3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-dimethylcyclohexyl]-2,6-dimethylcyclohexyl]oxymethyl]oxetane is CCC1(COC2C(C)CC(C3CC(C)C(OCC4(CC)COC4)C(C)C3)CC2C)COC1.
What is the InChIKey of 3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-dimethylcyclohexyl]-2,6-dimethylcyclohexyl]oxymethyl]oxetane?
The InChIKey is LJKISWAMDRRTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O4/c1-7-27(13-29-14-27)17-31-25-19(3)9-23(10-20(25)4)24-11-21(5)26(22(6)12-24)32-18-28(8-2)15-30-16-28/h19-26H,7-18H2,1-6H3.
What are the key properties of 3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-dimethylcyclohexyl]-2,6-dimethylcyclohexyl]oxymethyl]oxetane?
3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-dimethylcyclohexyl]-2,6-dimethylcyclohexyl]oxymethyl]oxetane has a molecular weight of 450.70 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-dimethylcyclohexyl]-2,6-dimethylcyclohexyl]oxymethyl]oxetane is sourced from PubChem (CID 145474774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).