ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate

C12H20O4 — CID 101246677

IUPACethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate
SMILESC=CCC(C(=O)OCC)C1COC(C)(C)O1
InChIInChI=1S/C12H20O4/c1-5-7-9(11(13)14-6-2)10-8-15-12(3,4)16-10/h5,9-10H,1,6-8H2,2-4H3
InChIKeyUQWIFBIBVXYVGJ-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.89
Rot. Bonds5

About ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate

ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate (PubChem CID 101246677) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate
PubChem CID101246677
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate
SMILESC=CCC(C(=O)OCC)C1COC(C)(C)O1
InChIInChI=1S/C12H20O4/c1-5-7-9(11(13)14-6-2)10-8-15-12(3,4)16-10/h5,9-10H,1,6-8H2,2-4H3
InChIKeyUQWIFBIBVXYVGJ-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-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate?
The IUPAC name of ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate (CID 101246677) is ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate.
What is the SMILES notation for ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate?
The canonical SMILES for ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate is C=CCC(C(=O)OCC)C1COC(C)(C)O1.
What is the InChIKey of ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate?
The InChIKey is UQWIFBIBVXYVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-7-9(11(13)14-6-2)10-8-15-12(3,4)16-10/h5,9-10H,1,6-8H2,2-4H3.
What are the key properties of ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate?
ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-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-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate is sourced from PubChem (CID 101246677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).