ethyl 2-ethylbut-3-enoate

C8H14O2 — CID 12647083

IUPACethyl 2-ethylbut-3-enoate
SMILESC=CC(CC)C(=O)OCC
InChIInChI=1S/C8H14O2/c1-4-7(5-2)8(9)10-6-3/h4,7H,1,5-6H2,2-3H3
InChIKeyFOFNJLCSWXIFMW-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.76
Rot. Bonds4

About ethyl 2-ethylbut-3-enoate

ethyl 2-ethylbut-3-enoate (PubChem CID 12647083) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is ethyl 2-ethylbut-3-enoate.

Molecular Properties

Compound Nameethyl 2-ethylbut-3-enoate
PubChem CID12647083
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Nameethyl 2-ethylbut-3-enoate
SMILESC=CC(CC)C(=O)OCC
InChIInChI=1S/C8H14O2/c1-4-7(5-2)8(9)10-6-3/h4,7H,1,5-6H2,2-3H3
InChIKeyFOFNJLCSWXIFMW-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Hexenyl 2-methylbutyrate, (3Z)-
CID 5365069
3-Hexenyl isovalerate, (3Z)-
CID 5367681
Ethyl 2-methyl-4-pentenoate
CID 62024
Ethyl 4-pentenoate
CID 74786
3-Hexenyl 2-methylbutyrate
CID 61467
Butanoic acid, 3-methyl-, 3-methyl-3-buten-1-yl ester
CID 549297
Hexyl 2-methyl-4-pentenoate
CID 57351134
Butanoic acid, 3-methyl-, 3-hexenyl ester
CID 37065
Ethyl 2-methylbut-3-enoate
CID 3014026
Isobutyl but-3-enoate
CID 528715
Butanoic acid, 2-methyl-, 5-hexen-1-yl ester
CID 58240624
Butanoic acid, 3-methyl-, 3-hexen-1-yl ester
CID 6154324

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylbut-3-enoate?
The IUPAC name of ethyl 2-ethylbut-3-enoate (CID 12647083) is ethyl 2-ethylbut-3-enoate.
What is the SMILES notation for ethyl 2-ethylbut-3-enoate?
The canonical SMILES for ethyl 2-ethylbut-3-enoate is C=CC(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethylbut-3-enoate?
The InChIKey is FOFNJLCSWXIFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-7(5-2)8(9)10-6-3/h4,7H,1,5-6H2,2-3H3.
What are the key properties of ethyl 2-ethylbut-3-enoate?
ethyl 2-ethylbut-3-enoate has a molecular weight of 142.20 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylbut-3-enoate is sourced from PubChem (CID 12647083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).