methyl (E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoate

C11H18O3 — CID 6271387

IUPACmethyl (E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoate
SMILESCOC(=O)/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C11H18O3/c1-8(7-10(12)13-4)5-6-9-11(2,3)14-9/h7,9H,5-6H2,1-4H3/b8-7+
InChIKeyPXUXWXTUDYATST-BQYQJAHWSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds4

About methyl (E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoate

methyl (E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoate (PubChem CID 6271387) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoate
PubChem CID6271387
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoate
SMILESCOC(=O)/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C11H18O3/c1-8(7-10(12)13-4)5-6-9-11(2,3)14-9/h7,9H,5-6H2,1-4H3/b8-7+
InChIKeyPXUXWXTUDYATST-BQYQJAHWSA-N
XLogP2.06
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoate?
The IUPAC name of methyl (E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoate (CID 6271387) is methyl (E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoate.
What is the SMILES notation for methyl (E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoate?
The canonical SMILES for methyl (E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoate is COC(=O)/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of methyl (E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoate?
The InChIKey is PXUXWXTUDYATST-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(7-10(12)13-4)5-6-9-11(2,3)14-9/h7,9H,5-6H2,1-4H3/b8-7+.
What are the key properties of methyl (E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoate?
methyl (E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoate is sourced from PubChem (CID 6271387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).