bis[(3-methyloxetan-3-yl)methyl] (E)-but-2-enedioate

C14H20O6 — CID 90456001

IUPACbis[(3-methyloxetan-3-yl)methyl] (E)-but-2-enedioate
SMILESCC1(COC(=O)/C=C/C(=O)OCC2(C)COC2)COC1
InChIInChI=1S/C14H20O6/c1-13(5-17-6-13)9-19-11(15)3-4-12(16)20-10-14(2)7-18-8-14/h3-4H,5-10H2,1-2H3/b4-3+
InChIKeyFQFYQNUOPLCBNU-ONEGZZNKSA-N
MW284.31 g/mol
LogP0.70
Rot. Bonds6

About bis[(3-methyloxetan-3-yl)methyl] (E)-but-2-enedioate

bis[(3-methyloxetan-3-yl)methyl] (E)-but-2-enedioate (PubChem CID 90456001) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is bis[(3-methyloxetan-3-yl)methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(3-methyloxetan-3-yl)methyl] (E)-but-2-enedioate
PubChem CID90456001
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namebis[(3-methyloxetan-3-yl)methyl] (E)-but-2-enedioate
SMILESCC1(COC(=O)/C=C/C(=O)OCC2(C)COC2)COC1
InChIInChI=1S/C14H20O6/c1-13(5-17-6-13)9-19-11(15)3-4-12(16)20-10-14(2)7-18-8-14/h3-4H,5-10H2,1-2H3/b4-3+
InChIKeyFQFYQNUOPLCBNU-ONEGZZNKSA-N
XLogP0.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(3-methyloxetan-3-yl)methyl] (E)-but-2-enedioate?
The IUPAC name of bis[(3-methyloxetan-3-yl)methyl] (E)-but-2-enedioate (CID 90456001) is bis[(3-methyloxetan-3-yl)methyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(3-methyloxetan-3-yl)methyl] (E)-but-2-enedioate?
The canonical SMILES for bis[(3-methyloxetan-3-yl)methyl] (E)-but-2-enedioate is CC1(COC(=O)/C=C/C(=O)OCC2(C)COC2)COC1.
What is the InChIKey of bis[(3-methyloxetan-3-yl)methyl] (E)-but-2-enedioate?
The InChIKey is FQFYQNUOPLCBNU-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H20O6/c1-13(5-17-6-13)9-19-11(15)3-4-12(16)20-10-14(2)7-18-8-14/h3-4H,5-10H2,1-2H3/b4-3+.
What are the key properties of bis[(3-methyloxetan-3-yl)methyl] (E)-but-2-enedioate?
bis[(3-methyloxetan-3-yl)methyl] (E)-but-2-enedioate has a molecular weight of 284.31 g/mol, XLogP of 0.70, 6 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)methyl] (E)-but-2-enedioate is sourced from PubChem (CID 90456001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).