ethyl 4-methylpent-4-enoate

C8H14O2 — CID 3416433

IUPACethyl 4-methylpent-4-enoate
SMILESC=C(C)CCC(=O)OCC
InChIInChI=1S/C8H14O2/c1-4-10-8(9)6-5-7(2)3/h2,4-6H2,1,3H3
InChIKeyRRTBSPBUHUUTHR-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.91
Rot. Bonds4

About ethyl 4-methylpent-4-enoate

ethyl 4-methylpent-4-enoate (PubChem CID 3416433) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is ethyl 4-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl 4-methylpent-4-enoate
PubChem CID3416433
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Nameethyl 4-methylpent-4-enoate
SMILESC=C(C)CCC(=O)OCC
InChIInChI=1S/C8H14O2/c1-4-10-8(9)6-5-7(2)3/h2,4-6H2,1,3H3
InChIKeyRRTBSPBUHUUTHR-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-methylpent-4-enoate?
The IUPAC name of ethyl 4-methylpent-4-enoate (CID 3416433) is ethyl 4-methylpent-4-enoate.
What is the SMILES notation for ethyl 4-methylpent-4-enoate?
The canonical SMILES for ethyl 4-methylpent-4-enoate is C=C(C)CCC(=O)OCC.
What is the InChIKey of ethyl 4-methylpent-4-enoate?
The InChIKey is RRTBSPBUHUUTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-10-8(9)6-5-7(2)3/h2,4-6H2,1,3H3.
What are the key properties of ethyl 4-methylpent-4-enoate?
ethyl 4-methylpent-4-enoate has a molecular weight of 142.20 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylpent-4-enoate is sourced from PubChem (CID 3416433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).