(4,4-dimethyl-2-oxooxolan-3-yl) (E)-2-methyl-4-prop-2-enoyloxyhex-3-enoate

C16H22O6 — CID 173468054

IUPAC(4,4-dimethyl-2-oxooxolan-3-yl) (E)-2-methyl-4-prop-2-enoyloxyhex-3-enoate
SMILESC=CC(=O)O/C(=C/C(C)C(=O)OC1C(=O)OCC1(C)C)CC
InChIInChI=1S/C16H22O6/c1-6-11(21-12(17)7-2)8-10(3)14(18)22-13-15(19)20-9-16(13,4)5/h7-8,10,13H,2,6,9H2,1,3-5H3/b11-8+
InChIKeyWGNGTSZUMLBSSS-DHZHZOJOSA-N
MW310.35 g/mol
LogP2.14
Rot. Bonds6

About (4,4-dimethyl-2-oxooxolan-3-yl) (E)-2-methyl-4-prop-2-enoyloxyhex-3-enoate

(4,4-dimethyl-2-oxooxolan-3-yl) (E)-2-methyl-4-prop-2-enoyloxyhex-3-enoate (PubChem CID 173468054) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxooxolan-3-yl) (E)-2-methyl-4-prop-2-enoyloxyhex-3-enoate.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxooxolan-3-yl) (E)-2-methyl-4-prop-2-enoyloxyhex-3-enoate
PubChem CID173468054
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name(4,4-dimethyl-2-oxooxolan-3-yl) (E)-2-methyl-4-prop-2-enoyloxyhex-3-enoate
SMILESC=CC(=O)O/C(=C/C(C)C(=O)OC1C(=O)OCC1(C)C)CC
InChIInChI=1S/C16H22O6/c1-6-11(21-12(17)7-2)8-10(3)14(18)22-13-15(19)20-9-16(13,4)5/h7-8,10,13H,2,6,9H2,1,3-5H3/b11-8+
InChIKeyWGNGTSZUMLBSSS-DHZHZOJOSA-N
XLogP2.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.14
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 (4,4-dimethyl-2-oxooxolan-3-yl) (E)-2-methyl-4-prop-2-enoyloxyhex-3-enoate?
The IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) (E)-2-methyl-4-prop-2-enoyloxyhex-3-enoate (CID 173468054) is (4,4-dimethyl-2-oxooxolan-3-yl) (E)-2-methyl-4-prop-2-enoyloxyhex-3-enoate.
What is the SMILES notation for (4,4-dimethyl-2-oxooxolan-3-yl) (E)-2-methyl-4-prop-2-enoyloxyhex-3-enoate?
The canonical SMILES for (4,4-dimethyl-2-oxooxolan-3-yl) (E)-2-methyl-4-prop-2-enoyloxyhex-3-enoate is C=CC(=O)O/C(=C/C(C)C(=O)OC1C(=O)OCC1(C)C)CC.
What is the InChIKey of (4,4-dimethyl-2-oxooxolan-3-yl) (E)-2-methyl-4-prop-2-enoyloxyhex-3-enoate?
The InChIKey is WGNGTSZUMLBSSS-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H22O6/c1-6-11(21-12(17)7-2)8-10(3)14(18)22-13-15(19)20-9-16(13,4)5/h7-8,10,13H,2,6,9H2,1,3-5H3/b11-8+.
What are the key properties of (4,4-dimethyl-2-oxooxolan-3-yl) (E)-2-methyl-4-prop-2-enoyloxyhex-3-enoate?
(4,4-dimethyl-2-oxooxolan-3-yl) (E)-2-methyl-4-prop-2-enoyloxyhex-3-enoate has a molecular weight of 310.35 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxooxolan-3-yl) (E)-2-methyl-4-prop-2-enoyloxyhex-3-enoate is sourced from PubChem (CID 173468054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).