ethyl 4-methylpent-2-enoate

C8H14O2 — CID 566233

IUPACethyl 4-methylpent-2-enoate
SMILESCCOC(=O)C=CC(C)C
InChIInChI=1S/C8H14O2/c1-4-10-8(9)6-5-7(2)3/h5-7H,4H2,1-3H3
InChIKeyGNDHNYOKGXAMOS-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.76
Rot. Bonds3

About ethyl 4-methylpent-2-enoate

ethyl 4-methylpent-2-enoate (PubChem CID 566233) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is ethyl 4-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl 4-methylpent-2-enoate
PubChem CID566233
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Nameethyl 4-methylpent-2-enoate
SMILESCCOC(=O)C=CC(C)C
InChIInChI=1S/C8H14O2/c1-4-10-8(9)6-5-7(2)3/h5-7H,4H2,1-3H3
InChIKeyGNDHNYOKGXAMOS-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 4-methylpent-2-enoate 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 ethyl 4-methylpent-2-enoate?
The IUPAC name of ethyl 4-methylpent-2-enoate (CID 566233) is ethyl 4-methylpent-2-enoate.
What is the SMILES notation for ethyl 4-methylpent-2-enoate?
The canonical SMILES for ethyl 4-methylpent-2-enoate is CCOC(=O)C=CC(C)C.
What is the InChIKey of ethyl 4-methylpent-2-enoate?
The InChIKey is GNDHNYOKGXAMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-10-8(9)6-5-7(2)3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 4-methylpent-2-enoate?
ethyl 4-methylpent-2-enoate has a molecular weight of 142.20 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylpent-2-enoate is sourced from PubChem (CID 566233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).