(3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate

C39H44O11 — CID 59702730

IUPAC(3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate
SMILESCCC1(COC(=O)c2cc(OC(=O)c3ccc(OCC4(CC)COC4)cc3)ccc2OC(=O)c2ccc(OCC3(CC)COC3)cc2)COC1
InChIInChI=1S/C39H44O11/c1-4-37(18-43-19-37)24-46-29-11-7-27(8-12-29)34(40)49-31-15-16-33(32(17-31)36(42)48-26-39(6-3)22-45-23-39)50-35(41)28-9-13-30(14-10-28)47-25-38(5-2)20-44-21-38/h7-17H,4-6,18-26H2,1-3H3
InChIKeyJAAKMNOHTFCCRI-UHFFFAOYSA-N
MW688.77 g/mol
LogP6.32
Rot. Bonds16

About (3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate

(3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate (PubChem CID 59702730) has the molecular formula C39H44O11 and a molecular weight of 688.77 g/mol. Its IUPAC name is (3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate.

Molecular Properties

Compound Name(3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate
PubChem CID59702730
Molecular FormulaC39H44O11
Molecular Weight688.77 g/mol
Exact Mass688.29
IUPAC Name(3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate
SMILESCCC1(COC(=O)c2cc(OC(=O)c3ccc(OCC4(CC)COC4)cc3)ccc2OC(=O)c2ccc(OCC3(CC)COC3)cc2)COC1
InChIInChI=1S/C39H44O11/c1-4-37(18-43-19-37)24-46-29-11-7-27(8-12-29)34(40)49-31-15-16-33(32(17-31)36(42)48-26-39(6-3)22-45-23-39)50-35(41)28-9-13-30(14-10-28)47-25-38(5-2)20-44-21-38/h7-17H,4-6,18-26H2,1-3H3
InChIKeyJAAKMNOHTFCCRI-UHFFFAOYSA-N
XLogP6.32
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.77
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoic acid
CID 59702732
[4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
CID 59767520
[6-[(3-ethyloxetan-3-yl)methoxy]naphthalen-2-yl] 6-[(3-methyloxetan-3-yl)methoxy]naphthalene-2-carboxylate
CID 89177624
[4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy-3-(5-prop-2-enoyloxypentanoyloxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
CID 59702738
benzyl 2,5-bis[[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy]benzoate
CID 58309228
[3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate
CID 129197744
[4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 102214597
[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]-phenylmethanone
CID 90438012
(3-fluoro-4-methylphenyl) 4-[(3-propyloxetan-3-yl)methoxy]benzoate
CID 130191472
[2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate
CID 58690043
[9-methyl-7-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
CID 21044879
[4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
CID 163605741

Frequently Asked Questions

What is the IUPAC name of (3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate?
The IUPAC name of (3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate (CID 59702730) is (3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate.
What is the SMILES notation for (3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate?
The canonical SMILES for (3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate is CCC1(COC(=O)c2cc(OC(=O)c3ccc(OCC4(CC)COC4)cc3)ccc2OC(=O)c2ccc(OCC3(CC)COC3)cc2)COC1.
What is the InChIKey of (3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate?
The InChIKey is JAAKMNOHTFCCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44O11/c1-4-37(18-43-19-37)24-46-29-11-7-27(8-12-29)34(40)49-31-15-16-33(32(17-31)36(42)48-26-39(6-3)22-45-23-39)50-35(41)28-9-13-30(14-10-28)47-25-38(5-2)20-44-21-38/h7-17H,4-6,18-26H2,1-3H3.
What are the key properties of (3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate?
(3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate has a molecular weight of 688.77 g/mol, XLogP of 6.32, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate is sourced from PubChem (CID 59702730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).