3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxymethyl]-4-phenylcyclohexa-2,4-dien-1-yl]methoxymethyl]oxetane

C26H36O4 — CID 126507030

IUPAC3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxymethyl]-4-phenylcyclohexa-2,4-dien-1-yl]methoxymethyl]oxetane
SMILESCCC1(COCC2(COCC3(CC)COC3)C=CC(c3ccccc3)=CC2)COC1
InChIInChI=1S/C26H36O4/c1-3-24(14-27-15-24)18-29-20-26(21-30-19-25(4-2)16-28-17-25)12-10-23(11-13-26)22-8-6-5-7-9-22/h5-12H,3-4,13-21H2,1-2H3
InChIKeyWESMCNCPHKHQKT-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.90
Rot. Bonds11

About 3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxymethyl]-4-phenylcyclohexa-2,4-dien-1-yl]methoxymethyl]oxetane

3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxymethyl]-4-phenylcyclohexa-2,4-dien-1-yl]methoxymethyl]oxetane (PubChem CID 126507030) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is 3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxymethyl]-4-phenylcyclohexa-2,4-dien-1-yl]methoxymethyl]oxetane.

Molecular Properties

Compound Name3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxymethyl]-4-phenylcyclohexa-2,4-dien-1-yl]methoxymethyl]oxetane
PubChem CID126507030
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxymethyl]-4-phenylcyclohexa-2,4-dien-1-yl]methoxymethyl]oxetane
SMILESCCC1(COCC2(COCC3(CC)COC3)C=CC(c3ccccc3)=CC2)COC1
InChIInChI=1S/C26H36O4/c1-3-24(14-27-15-24)18-29-20-26(21-30-19-25(4-2)16-28-17-25)12-10-23(11-13-26)22-8-6-5-7-9-22/h5-12H,3-4,13-21H2,1-2H3
InChIKeyWESMCNCPHKHQKT-UHFFFAOYSA-N
XLogP4.90
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxymethyl]-4-phenylcyclohexa-2,4-dien-1-yl]methoxymethyl]oxetane?
The IUPAC name of 3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxymethyl]-4-phenylcyclohexa-2,4-dien-1-yl]methoxymethyl]oxetane (CID 126507030) is 3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxymethyl]-4-phenylcyclohexa-2,4-dien-1-yl]methoxymethyl]oxetane.
What is the SMILES notation for 3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxymethyl]-4-phenylcyclohexa-2,4-dien-1-yl]methoxymethyl]oxetane?
The canonical SMILES for 3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxymethyl]-4-phenylcyclohexa-2,4-dien-1-yl]methoxymethyl]oxetane is CCC1(COCC2(COCC3(CC)COC3)C=CC(c3ccccc3)=CC2)COC1.
What is the InChIKey of 3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxymethyl]-4-phenylcyclohexa-2,4-dien-1-yl]methoxymethyl]oxetane?
The InChIKey is WESMCNCPHKHQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4/c1-3-24(14-27-15-24)18-29-20-26(21-30-19-25(4-2)16-28-17-25)12-10-23(11-13-26)22-8-6-5-7-9-22/h5-12H,3-4,13-21H2,1-2H3.
What are the key properties of 3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxymethyl]-4-phenylcyclohexa-2,4-dien-1-yl]methoxymethyl]oxetane?
3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxymethyl]-4-phenylcyclohexa-2,4-dien-1-yl]methoxymethyl]oxetane has a molecular weight of 412.57 g/mol, XLogP of 4.90, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxymethyl]-4-phenylcyclohexa-2,4-dien-1-yl]methoxymethyl]oxetane is sourced from PubChem (CID 126507030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).