ethyl (E)-5-(1,3-dioxan-2-yl)-3-methylpent-2-enoate

C12H20O4 — CID 132536224

IUPACethyl (E)-5-(1,3-dioxan-2-yl)-3-methylpent-2-enoate
SMILESCCOC(=O)/C=C(\C)CCC1OCCCO1
InChIInChI=1S/C12H20O4/c1-3-14-11(13)9-10(2)5-6-12-15-7-4-8-16-12/h9,12H,3-8H2,1-2H3/b10-9+
InChIKeyNPWSNJLJMCSEBM-MDZDMXLPSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds5

About ethyl (E)-5-(1,3-dioxan-2-yl)-3-methylpent-2-enoate

ethyl (E)-5-(1,3-dioxan-2-yl)-3-methylpent-2-enoate (PubChem CID 132536224) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (E)-5-(1,3-dioxan-2-yl)-3-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-(1,3-dioxan-2-yl)-3-methylpent-2-enoate
PubChem CID132536224
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl (E)-5-(1,3-dioxan-2-yl)-3-methylpent-2-enoate
SMILESCCOC(=O)/C=C(\C)CCC1OCCCO1
InChIInChI=1S/C12H20O4/c1-3-14-11(13)9-10(2)5-6-12-15-7-4-8-16-12/h9,12H,3-8H2,1-2H3/b10-9+
InChIKeyNPWSNJLJMCSEBM-MDZDMXLPSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-(1,3-dioxan-2-yl)-3-methylpent-2-enoate?
The IUPAC name of ethyl (E)-5-(1,3-dioxan-2-yl)-3-methylpent-2-enoate (CID 132536224) is ethyl (E)-5-(1,3-dioxan-2-yl)-3-methylpent-2-enoate.
What is the SMILES notation for ethyl (E)-5-(1,3-dioxan-2-yl)-3-methylpent-2-enoate?
The canonical SMILES for ethyl (E)-5-(1,3-dioxan-2-yl)-3-methylpent-2-enoate is CCOC(=O)/C=C(\C)CCC1OCCCO1.
What is the InChIKey of ethyl (E)-5-(1,3-dioxan-2-yl)-3-methylpent-2-enoate?
The InChIKey is NPWSNJLJMCSEBM-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-14-11(13)9-10(2)5-6-12-15-7-4-8-16-12/h9,12H,3-8H2,1-2H3/b10-9+.
What are the key properties of ethyl (E)-5-(1,3-dioxan-2-yl)-3-methylpent-2-enoate?
ethyl (E)-5-(1,3-dioxan-2-yl)-3-methylpent-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(1,3-dioxan-2-yl)-3-methylpent-2-enoate is sourced from PubChem (CID 132536224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).