bis(3-methyloxetan-3-yl) benzene-1,4-dicarboxylate

C16H18O6 — CID 100920203

IUPACbis(3-methyloxetan-3-yl) benzene-1,4-dicarboxylate
SMILESCC1(OC(=O)c2ccc(C(=O)OC3(C)COC3)cc2)COC1
InChIInChI=1S/C16H18O6/c1-15(7-19-8-15)21-13(17)11-3-5-12(6-4-11)14(18)22-16(2)9-20-10-16/h3-6H,7-10H2,1-2H3
InChIKeyWRLGTINVSKNNQQ-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.58
Rot. Bonds4

About bis(3-methyloxetan-3-yl) benzene-1,4-dicarboxylate

bis(3-methyloxetan-3-yl) benzene-1,4-dicarboxylate (PubChem CID 100920203) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is bis(3-methyloxetan-3-yl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(3-methyloxetan-3-yl) benzene-1,4-dicarboxylate
PubChem CID100920203
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Namebis(3-methyloxetan-3-yl) benzene-1,4-dicarboxylate
SMILESCC1(OC(=O)c2ccc(C(=O)OC3(C)COC3)cc2)COC1
InChIInChI=1S/C16H18O6/c1-15(7-19-8-15)21-13(17)11-3-5-12(6-4-11)14(18)22-16(2)9-20-10-16/h3-6H,7-10H2,1-2H3
InChIKeyWRLGTINVSKNNQQ-UHFFFAOYSA-N
XLogP1.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(3-methyloxetan-3-yl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(3-methyloxetan-3-yl) benzene-1,4-dicarboxylate (CID 100920203) is bis(3-methyloxetan-3-yl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(3-methyloxetan-3-yl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(3-methyloxetan-3-yl) benzene-1,4-dicarboxylate is CC1(OC(=O)c2ccc(C(=O)OC3(C)COC3)cc2)COC1.
What is the InChIKey of bis(3-methyloxetan-3-yl) benzene-1,4-dicarboxylate?
The InChIKey is WRLGTINVSKNNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-15(7-19-8-15)21-13(17)11-3-5-12(6-4-11)14(18)22-16(2)9-20-10-16/h3-6H,7-10H2,1-2H3.
What are the key properties of bis(3-methyloxetan-3-yl) benzene-1,4-dicarboxylate?
bis(3-methyloxetan-3-yl) benzene-1,4-dicarboxylate has a molecular weight of 306.31 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methyloxetan-3-yl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 100920203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).