oxiran-2-ylmethyl (2E)-2-methyl-3-prop-2-enoyloxypenta-2,4-dienoate

C12H14O5 — CID 142664594

IUPACoxiran-2-ylmethyl (2E)-2-methyl-3-prop-2-enoyloxypenta-2,4-dienoate
SMILESC=CC(=O)O/C(C=C)=C(\C)C(=O)OCC1CO1
InChIInChI=1S/C12H14O5/c1-4-10(17-11(13)5-2)8(3)12(14)16-7-9-6-15-9/h4-5,9H,1-2,6-7H2,3H3/b10-8+
InChIKeyRVXRHOAMNCHWHR-CSKARUKUSA-N
MW238.24 g/mol
LogP1.12
Rot. Bonds6

About oxiran-2-ylmethyl (2E)-2-methyl-3-prop-2-enoyloxypenta-2,4-dienoate

oxiran-2-ylmethyl (2E)-2-methyl-3-prop-2-enoyloxypenta-2,4-dienoate (PubChem CID 142664594) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is oxiran-2-ylmethyl (2E)-2-methyl-3-prop-2-enoyloxypenta-2,4-dienoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl (2E)-2-methyl-3-prop-2-enoyloxypenta-2,4-dienoate
PubChem CID142664594
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Nameoxiran-2-ylmethyl (2E)-2-methyl-3-prop-2-enoyloxypenta-2,4-dienoate
SMILESC=CC(=O)O/C(C=C)=C(\C)C(=O)OCC1CO1
InChIInChI=1S/C12H14O5/c1-4-10(17-11(13)5-2)8(3)12(14)16-7-9-6-15-9/h4-5,9H,1-2,6-7H2,3H3/b10-8+
InChIKeyRVXRHOAMNCHWHR-CSKARUKUSA-N
XLogP1.12
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl (2E)-2-methyl-3-prop-2-enoyloxypenta-2,4-dienoate?
The IUPAC name of oxiran-2-ylmethyl (2E)-2-methyl-3-prop-2-enoyloxypenta-2,4-dienoate (CID 142664594) is oxiran-2-ylmethyl (2E)-2-methyl-3-prop-2-enoyloxypenta-2,4-dienoate.
What is the SMILES notation for oxiran-2-ylmethyl (2E)-2-methyl-3-prop-2-enoyloxypenta-2,4-dienoate?
The canonical SMILES for oxiran-2-ylmethyl (2E)-2-methyl-3-prop-2-enoyloxypenta-2,4-dienoate is C=CC(=O)O/C(C=C)=C(\C)C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl (2E)-2-methyl-3-prop-2-enoyloxypenta-2,4-dienoate?
The InChIKey is RVXRHOAMNCHWHR-CSKARUKUSA-N. The full InChI is InChI=1S/C12H14O5/c1-4-10(17-11(13)5-2)8(3)12(14)16-7-9-6-15-9/h4-5,9H,1-2,6-7H2,3H3/b10-8+.
What are the key properties of oxiran-2-ylmethyl (2E)-2-methyl-3-prop-2-enoyloxypenta-2,4-dienoate?
oxiran-2-ylmethyl (2E)-2-methyl-3-prop-2-enoyloxypenta-2,4-dienoate has a molecular weight of 238.24 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl (2E)-2-methyl-3-prop-2-enoyloxypenta-2,4-dienoate is sourced from PubChem (CID 142664594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).