2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxyethyl 2-methylidene-4-(oxiran-2-yl)butanoate

C16H22O6 — CID 19362020

IUPAC2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxyethyl 2-methylidene-4-(oxiran-2-yl)butanoate
SMILESC=C(CCC1CO1)C(=O)OCCOC(=O)C(=C)CCC1CO1
InChIInChI=1S/C16H22O6/c1-11(3-5-13-9-21-13)15(17)19-7-8-20-16(18)12(2)4-6-14-10-22-14/h13-14H,1-10H2
InChIKeyJEUFEBAUZKSZAL-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.54
Rot. Bonds11

About 2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxyethyl 2-methylidene-4-(oxiran-2-yl)butanoate

2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxyethyl 2-methylidene-4-(oxiran-2-yl)butanoate (PubChem CID 19362020) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxyethyl 2-methylidene-4-(oxiran-2-yl)butanoate.

Molecular Properties

Compound Name2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxyethyl 2-methylidene-4-(oxiran-2-yl)butanoate
PubChem CID19362020
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxyethyl 2-methylidene-4-(oxiran-2-yl)butanoate
SMILESC=C(CCC1CO1)C(=O)OCCOC(=O)C(=C)CCC1CO1
InChIInChI=1S/C16H22O6/c1-11(3-5-13-9-21-13)15(17)19-7-8-20-16(18)12(2)4-6-14-10-22-14/h13-14H,1-10H2
InChIKeyJEUFEBAUZKSZAL-UHFFFAOYSA-N
XLogP1.54
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxyethyl 2-methylidene-4-(oxiran-2-yl)butanoate?
The IUPAC name of 2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxyethyl 2-methylidene-4-(oxiran-2-yl)butanoate (CID 19362020) is 2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxyethyl 2-methylidene-4-(oxiran-2-yl)butanoate.
What is the SMILES notation for 2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxyethyl 2-methylidene-4-(oxiran-2-yl)butanoate?
The canonical SMILES for 2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxyethyl 2-methylidene-4-(oxiran-2-yl)butanoate is C=C(CCC1CO1)C(=O)OCCOC(=O)C(=C)CCC1CO1.
What is the InChIKey of 2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxyethyl 2-methylidene-4-(oxiran-2-yl)butanoate?
The InChIKey is JEUFEBAUZKSZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-11(3-5-13-9-21-13)15(17)19-7-8-20-16(18)12(2)4-6-14-10-22-14/h13-14H,1-10H2.
What are the key properties of 2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxyethyl 2-methylidene-4-(oxiran-2-yl)butanoate?
2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxyethyl 2-methylidene-4-(oxiran-2-yl)butanoate has a molecular weight of 310.35 g/mol, XLogP of 1.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxyethyl 2-methylidene-4-(oxiran-2-yl)butanoate is sourced from PubChem (CID 19362020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).