(2-oxooxolan-3-yl) 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]butanoate

C15H20O8 — CID 20643940

IUPAC(2-oxooxolan-3-yl) 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]butanoate
SMILESC=C(C)C(=O)OCCC(=O)OCCCC(=O)OC1CCOC1=O
InChIInChI=1S/C15H20O8/c1-10(2)14(18)21-9-6-12(16)20-7-3-4-13(17)23-11-5-8-22-15(11)19/h11H,1,3-9H2,2H3
InChIKeyDEDAADDYQJFZQA-UHFFFAOYSA-N
MW328.32 g/mol
LogP0.68
Rot. Bonds9

About (2-oxooxolan-3-yl) 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]butanoate

(2-oxooxolan-3-yl) 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]butanoate (PubChem CID 20643940) has the molecular formula C15H20O8 and a molecular weight of 328.32 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]butanoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]butanoate
PubChem CID20643940
Molecular FormulaC15H20O8
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Name(2-oxooxolan-3-yl) 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]butanoate
SMILESC=C(C)C(=O)OCCC(=O)OCCCC(=O)OC1CCOC1=O
InChIInChI=1S/C15H20O8/c1-10(2)14(18)21-9-6-12(16)20-7-3-4-13(17)23-11-5-8-22-15(11)19/h11H,1,3-9H2,2H3
InChIKeyDEDAADDYQJFZQA-UHFFFAOYSA-N
XLogP0.68
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]butanoate?
The IUPAC name of (2-oxooxolan-3-yl) 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]butanoate (CID 20643940) is (2-oxooxolan-3-yl) 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]butanoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]butanoate?
The canonical SMILES for (2-oxooxolan-3-yl) 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]butanoate is C=C(C)C(=O)OCCC(=O)OCCCC(=O)OC1CCOC1=O.
What is the InChIKey of (2-oxooxolan-3-yl) 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]butanoate?
The InChIKey is DEDAADDYQJFZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O8/c1-10(2)14(18)21-9-6-12(16)20-7-3-4-13(17)23-11-5-8-22-15(11)19/h11H,1,3-9H2,2H3.
What are the key properties of (2-oxooxolan-3-yl) 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]butanoate?
(2-oxooxolan-3-yl) 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]butanoate has a molecular weight of 328.32 g/mol, XLogP of 0.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]butanoate is sourced from PubChem (CID 20643940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).