methyl 2-pent-4-enoxyacetate

C8H14O3 — CID 79113238

IUPACmethyl 2-pent-4-enoxyacetate
SMILESC=CCCCOCC(=O)OC
InChIInChI=1S/C8H14O3/c1-3-4-5-6-11-7-8(9)10-2/h3H,1,4-7H2,2H3
InChIKeyUFUQCCLEAOFRDE-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.14
Rot. Bonds6

About methyl 2-pent-4-enoxyacetate

methyl 2-pent-4-enoxyacetate (PubChem CID 79113238) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl 2-pent-4-enoxyacetate.

Molecular Properties

Compound Namemethyl 2-pent-4-enoxyacetate
PubChem CID79113238
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl 2-pent-4-enoxyacetate
SMILESC=CCCCOCC(=O)OC
InChIInChI=1S/C8H14O3/c1-3-4-5-6-11-7-8(9)10-2/h3H,1,4-7H2,2H3
InChIKeyUFUQCCLEAOFRDE-UHFFFAOYSA-N
XLogP1.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-pent-4-enoxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-pent-4-enoxyacetate?
The IUPAC name of methyl 2-pent-4-enoxyacetate (CID 79113238) is methyl 2-pent-4-enoxyacetate.
What is the SMILES notation for methyl 2-pent-4-enoxyacetate?
The canonical SMILES for methyl 2-pent-4-enoxyacetate is C=CCCCOCC(=O)OC.
What is the InChIKey of methyl 2-pent-4-enoxyacetate?
The InChIKey is UFUQCCLEAOFRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-4-5-6-11-7-8(9)10-2/h3H,1,4-7H2,2H3.
What are the key properties of methyl 2-pent-4-enoxyacetate?
methyl 2-pent-4-enoxyacetate has a molecular weight of 158.20 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-pent-4-enoxyacetate is sourced from PubChem (CID 79113238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).