ethyl 3-(2,2-dimethylpropanoyloxy)pent-4-enoate

C12H20O4 — CID 16663326

IUPACethyl 3-(2,2-dimethylpropanoyloxy)pent-4-enoate
SMILESC=CC(CC(=O)OCC)OC(=O)C(C)(C)C
InChIInChI=1S/C12H20O4/c1-6-9(8-10(13)15-7-2)16-11(14)12(3,4)5/h6,9H,1,7-8H2,2-5H3
InChIKeyXANBVUQDTIBQFA-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.08
Rot. Bonds5

About ethyl 3-(2,2-dimethylpropanoyloxy)pent-4-enoate

ethyl 3-(2,2-dimethylpropanoyloxy)pent-4-enoate (PubChem CID 16663326) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 3-(2,2-dimethylpropanoyloxy)pent-4-enoate.

Molecular Properties

Compound Nameethyl 3-(2,2-dimethylpropanoyloxy)pent-4-enoate
PubChem CID16663326
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 3-(2,2-dimethylpropanoyloxy)pent-4-enoate
SMILESC=CC(CC(=O)OCC)OC(=O)C(C)(C)C
InChIInChI=1S/C12H20O4/c1-6-9(8-10(13)15-7-2)16-11(14)12(3,4)5/h6,9H,1,7-8H2,2-5H3
InChIKeyXANBVUQDTIBQFA-UHFFFAOYSA-N
XLogP2.08
TPSA52.60 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 ≤ 52.08
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 3-(2,2-dimethylpropanoyloxy)pent-4-enoate?
The IUPAC name of ethyl 3-(2,2-dimethylpropanoyloxy)pent-4-enoate (CID 16663326) is ethyl 3-(2,2-dimethylpropanoyloxy)pent-4-enoate.
What is the SMILES notation for ethyl 3-(2,2-dimethylpropanoyloxy)pent-4-enoate?
The canonical SMILES for ethyl 3-(2,2-dimethylpropanoyloxy)pent-4-enoate is C=CC(CC(=O)OCC)OC(=O)C(C)(C)C.
What is the InChIKey of ethyl 3-(2,2-dimethylpropanoyloxy)pent-4-enoate?
The InChIKey is XANBVUQDTIBQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-6-9(8-10(13)15-7-2)16-11(14)12(3,4)5/h6,9H,1,7-8H2,2-5H3.
What are the key properties of ethyl 3-(2,2-dimethylpropanoyloxy)pent-4-enoate?
ethyl 3-(2,2-dimethylpropanoyloxy)pent-4-enoate has a molecular weight of 228.29 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dimethylpropanoyloxy)pent-4-enoate is sourced from PubChem (CID 16663326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).