ethyl 2-(2-methyl-1,3-dioxan-2-yl)pent-4-enoate

C12H20O4 — CID 14915896

IUPACethyl 2-(2-methyl-1,3-dioxan-2-yl)pent-4-enoate
SMILESC=CCC(C(=O)OCC)C1(C)OCCCO1
InChIInChI=1S/C12H20O4/c1-4-7-10(11(13)14-5-2)12(3)15-8-6-9-16-12/h4,10H,1,5-9H2,2-3H3
InChIKeySLSPMRZWRQWCJJ-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.89
Rot. Bonds5

About ethyl 2-(2-methyl-1,3-dioxan-2-yl)pent-4-enoate

ethyl 2-(2-methyl-1,3-dioxan-2-yl)pent-4-enoate (PubChem CID 14915896) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 2-(2-methyl-1,3-dioxan-2-yl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-1,3-dioxan-2-yl)pent-4-enoate
PubChem CID14915896
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 2-(2-methyl-1,3-dioxan-2-yl)pent-4-enoate
SMILESC=CCC(C(=O)OCC)C1(C)OCCCO1
InChIInChI=1S/C12H20O4/c1-4-7-10(11(13)14-5-2)12(3)15-8-6-9-16-12/h4,10H,1,5-9H2,2-3H3
InChIKeySLSPMRZWRQWCJJ-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-1,3-dioxan-2-yl)pent-4-enoate?
The IUPAC name of ethyl 2-(2-methyl-1,3-dioxan-2-yl)pent-4-enoate (CID 14915896) is ethyl 2-(2-methyl-1,3-dioxan-2-yl)pent-4-enoate.
What is the SMILES notation for ethyl 2-(2-methyl-1,3-dioxan-2-yl)pent-4-enoate?
The canonical SMILES for ethyl 2-(2-methyl-1,3-dioxan-2-yl)pent-4-enoate is C=CCC(C(=O)OCC)C1(C)OCCCO1.
What is the InChIKey of ethyl 2-(2-methyl-1,3-dioxan-2-yl)pent-4-enoate?
The InChIKey is SLSPMRZWRQWCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-7-10(11(13)14-5-2)12(3)15-8-6-9-16-12/h4,10H,1,5-9H2,2-3H3.
What are the key properties of ethyl 2-(2-methyl-1,3-dioxan-2-yl)pent-4-enoate?
ethyl 2-(2-methyl-1,3-dioxan-2-yl)pent-4-enoate has a molecular weight of 228.29 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-1,3-dioxan-2-yl)pent-4-enoate is sourced from PubChem (CID 14915896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).