(4-methyl-2-oxooxolan-3-yl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate

C15H20O6 — CID 173471950

IUPAC(4-methyl-2-oxooxolan-3-yl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate
SMILESC=C(C)C(=O)O/C(C)=C/C(C)C(=O)OC1C(=O)OCC1C
InChIInChI=1S/C15H20O6/c1-8(2)13(16)20-11(5)6-9(3)14(17)21-12-10(4)7-19-15(12)18/h6,9-10,12H,1,7H2,2-5H3/b11-6+
InChIKeyZYSNQUGAQDTMJA-IZZDOVSWSA-N
MW296.32 g/mol
LogP1.75
Rot. Bonds5

About (4-methyl-2-oxooxolan-3-yl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate

(4-methyl-2-oxooxolan-3-yl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate (PubChem CID 173471950) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (4-methyl-2-oxooxolan-3-yl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate.

Molecular Properties

Compound Name(4-methyl-2-oxooxolan-3-yl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate
PubChem CID173471950
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(4-methyl-2-oxooxolan-3-yl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate
SMILESC=C(C)C(=O)O/C(C)=C/C(C)C(=O)OC1C(=O)OCC1C
InChIInChI=1S/C15H20O6/c1-8(2)13(16)20-11(5)6-9(3)14(17)21-12-10(4)7-19-15(12)18/h6,9-10,12H,1,7H2,2-5H3/b11-6+
InChIKeyZYSNQUGAQDTMJA-IZZDOVSWSA-N
XLogP1.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxooxolan-3-yl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate?
The IUPAC name of (4-methyl-2-oxooxolan-3-yl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate (CID 173471950) is (4-methyl-2-oxooxolan-3-yl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate.
What is the SMILES notation for (4-methyl-2-oxooxolan-3-yl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate?
The canonical SMILES for (4-methyl-2-oxooxolan-3-yl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate is C=C(C)C(=O)O/C(C)=C/C(C)C(=O)OC1C(=O)OCC1C.
What is the InChIKey of (4-methyl-2-oxooxolan-3-yl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate?
The InChIKey is ZYSNQUGAQDTMJA-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H20O6/c1-8(2)13(16)20-11(5)6-9(3)14(17)21-12-10(4)7-19-15(12)18/h6,9-10,12H,1,7H2,2-5H3/b11-6+.
What are the key properties of (4-methyl-2-oxooxolan-3-yl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate?
(4-methyl-2-oxooxolan-3-yl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate has a molecular weight of 296.32 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxooxolan-3-yl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate is sourced from PubChem (CID 173471950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).