bis(2-methylidenebutanoyloxy)methyl 2-methylidenebutanoate

C16H22O6 — CID 19706233

IUPACbis(2-methylidenebutanoyloxy)methyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(OC(=O)C(=C)CC)OC(=O)C(=C)CC
InChIInChI=1S/C16H22O6/c1-7-10(4)13(17)20-16(21-14(18)11(5)8-2)22-15(19)12(6)9-3/h16H,4-9H2,1-3H3
InChIKeyLJAAXAGSCFFEKZ-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.80
Rot. Bonds9

About bis(2-methylidenebutanoyloxy)methyl 2-methylidenebutanoate

bis(2-methylidenebutanoyloxy)methyl 2-methylidenebutanoate (PubChem CID 19706233) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is bis(2-methylidenebutanoyloxy)methyl 2-methylidenebutanoate.

Molecular Properties

Compound Namebis(2-methylidenebutanoyloxy)methyl 2-methylidenebutanoate
PubChem CID19706233
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namebis(2-methylidenebutanoyloxy)methyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(OC(=O)C(=C)CC)OC(=O)C(=C)CC
InChIInChI=1S/C16H22O6/c1-7-10(4)13(17)20-16(21-14(18)11(5)8-2)22-15(19)12(6)9-3/h16H,4-9H2,1-3H3
InChIKeyLJAAXAGSCFFEKZ-UHFFFAOYSA-N
XLogP2.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylidenebutanoyloxy)methyl 2-methylidenebutanoate?
The IUPAC name of bis(2-methylidenebutanoyloxy)methyl 2-methylidenebutanoate (CID 19706233) is bis(2-methylidenebutanoyloxy)methyl 2-methylidenebutanoate.
What is the SMILES notation for bis(2-methylidenebutanoyloxy)methyl 2-methylidenebutanoate?
The canonical SMILES for bis(2-methylidenebutanoyloxy)methyl 2-methylidenebutanoate is C=C(CC)C(=O)OC(OC(=O)C(=C)CC)OC(=O)C(=C)CC.
What is the InChIKey of bis(2-methylidenebutanoyloxy)methyl 2-methylidenebutanoate?
The InChIKey is LJAAXAGSCFFEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-7-10(4)13(17)20-16(21-14(18)11(5)8-2)22-15(19)12(6)9-3/h16H,4-9H2,1-3H3.
What are the key properties of bis(2-methylidenebutanoyloxy)methyl 2-methylidenebutanoate?
bis(2-methylidenebutanoyloxy)methyl 2-methylidenebutanoate has a molecular weight of 310.35 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylidenebutanoyloxy)methyl 2-methylidenebutanoate is sourced from PubChem (CID 19706233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).