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

C17H24O6 — CID 87605008

IUPAC2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypropyl 2-methylidene-4-(oxiran-2-yl)butanoate
SMILESC=C(CCC1CO1)C(=O)OCC(C)OC(=O)C(=C)CCC1CO1
InChIInChI=1S/C17H24O6/c1-11(4-6-14-9-20-14)16(18)22-8-13(3)23-17(19)12(2)5-7-15-10-21-15/h13-15H,1-2,4-10H2,3H3
InChIKeyQCXAFVKSNFFXNL-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.93
Rot. Bonds11

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

2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypropyl 2-methylidene-4-(oxiran-2-yl)butanoate (PubChem CID 87605008) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypropyl 2-methylidene-4-(oxiran-2-yl)butanoate.

Molecular Properties

Compound Name2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypropyl 2-methylidene-4-(oxiran-2-yl)butanoate
PubChem CID87605008
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypropyl 2-methylidene-4-(oxiran-2-yl)butanoate
SMILESC=C(CCC1CO1)C(=O)OCC(C)OC(=O)C(=C)CCC1CO1
InChIInChI=1S/C17H24O6/c1-11(4-6-14-9-20-14)16(18)22-8-13(3)23-17(19)12(2)5-7-15-10-21-15/h13-15H,1-2,4-10H2,3H3
InChIKeyQCXAFVKSNFFXNL-UHFFFAOYSA-N
XLogP1.93
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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]oxypropyl 2-methylidene-4-(oxiran-2-yl)butanoate?
The IUPAC name of 2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypropyl 2-methylidene-4-(oxiran-2-yl)butanoate (CID 87605008) is 2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypropyl 2-methylidene-4-(oxiran-2-yl)butanoate.
What is the SMILES notation for 2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypropyl 2-methylidene-4-(oxiran-2-yl)butanoate?
The canonical SMILES for 2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypropyl 2-methylidene-4-(oxiran-2-yl)butanoate is C=C(CCC1CO1)C(=O)OCC(C)OC(=O)C(=C)CCC1CO1.
What is the InChIKey of 2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypropyl 2-methylidene-4-(oxiran-2-yl)butanoate?
The InChIKey is QCXAFVKSNFFXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-11(4-6-14-9-20-14)16(18)22-8-13(3)23-17(19)12(2)5-7-15-10-21-15/h13-15H,1-2,4-10H2,3H3.
What are the key properties of 2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypropyl 2-methylidene-4-(oxiran-2-yl)butanoate?
2-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypropyl 2-methylidene-4-(oxiran-2-yl)butanoate has a molecular weight of 324.37 g/mol, XLogP of 1.93, 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]oxypropyl 2-methylidene-4-(oxiran-2-yl)butanoate is sourced from PubChem (CID 87605008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).