bis[bis(2-ethyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate

C30H42O8 — CID 138679196

IUPACbis[bis(2-ethyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate
SMILESCCC1OCC1C(OC(=O)c1ccc(C(=O)OC(C2COC2CC)C2COC2CC)cc1)C1COC1CC
InChIInChI=1S/C30H42O8/c1-5-23-19(13-33-23)27(20-14-34-24(20)6-2)37-29(31)17-9-11-18(12-10-17)30(32)38-28(21-15-35-25(21)7-3)22-16-36-26(22)8-4/h9-12,19-28H,5-8,13-16H2,1-4H3
InChIKeyJCQMTILSSIPAMR-UHFFFAOYSA-N
MW530.66 g/mol
LogP4.44
Rot. Bonds12

About bis[bis(2-ethyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate

bis[bis(2-ethyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate (PubChem CID 138679196) has the molecular formula C30H42O8 and a molecular weight of 530.66 g/mol. Its IUPAC name is bis[bis(2-ethyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[bis(2-ethyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate
PubChem CID138679196
Molecular FormulaC30H42O8
Molecular Weight530.66 g/mol
Exact Mass530.29
IUPAC Namebis[bis(2-ethyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate
SMILESCCC1OCC1C(OC(=O)c1ccc(C(=O)OC(C2COC2CC)C2COC2CC)cc1)C1COC1CC
InChIInChI=1S/C30H42O8/c1-5-23-19(13-33-23)27(20-14-34-24(20)6-2)37-29(31)17-9-11-18(12-10-17)30(32)38-28(21-15-35-25(21)7-3)22-16-36-26(22)8-4/h9-12,19-28H,5-8,13-16H2,1-4H3
InChIKeyJCQMTILSSIPAMR-UHFFFAOYSA-N
XLogP4.44
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze bis[bis(2-ethyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[1-(oxiran-2-yl)ethyl] benzene-1,4-dicarboxylate
CID 142714032
ethyl 4-(oxiran-2-yl)benzoate
CID 22123819
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
propan-2-yl 4-ethylbenzoate
CID 583760
[(3R,4R,5R,6R)-4,5,6-tribenzoyloxy-7-(oxan-2-yloxy)heptan-3-yl] benzoate
CID 90294852
pentan-3-yl 4-acetylbenzoate
CID 90396441
1-[(5R)-5-ethyl-2-hydroxyoxolan-3-yl]ethyl benzoate
CID 134391463
1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid
CID 165008616
1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate
CID 91727078
4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate
CID 66727816
ethane;pentan-3-yl 4-(dimethylamino)benzoate
CID 142196219

Frequently Asked Questions

What is the IUPAC name of bis[bis(2-ethyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[bis(2-ethyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate (CID 138679196) is bis[bis(2-ethyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[bis(2-ethyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[bis(2-ethyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate is CCC1OCC1C(OC(=O)c1ccc(C(=O)OC(C2COC2CC)C2COC2CC)cc1)C1COC1CC.
What is the InChIKey of bis[bis(2-ethyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate?
The InChIKey is JCQMTILSSIPAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O8/c1-5-23-19(13-33-23)27(20-14-34-24(20)6-2)37-29(31)17-9-11-18(12-10-17)30(32)38-28(21-15-35-25(21)7-3)22-16-36-26(22)8-4/h9-12,19-28H,5-8,13-16H2,1-4H3.
What are the key properties of bis[bis(2-ethyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate?
bis[bis(2-ethyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate has a molecular weight of 530.66 g/mol, XLogP of 4.44, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[bis(2-ethyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 138679196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).