ethyl 2-pentan-2-yloct-2-enoate

C15H28O2 — CID 54443935

IUPACethyl 2-pentan-2-yloct-2-enoate
SMILESCCCCCC=C(C(=O)OCC)C(C)CCC
InChIInChI=1S/C15H28O2/c1-5-8-9-10-12-14(13(4)11-6-2)15(16)17-7-3/h12-13H,5-11H2,1-4H3
InChIKeyWQDACPDQUUBHDH-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.49
Rot. Bonds9

About ethyl 2-pentan-2-yloct-2-enoate

ethyl 2-pentan-2-yloct-2-enoate (PubChem CID 54443935) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is ethyl 2-pentan-2-yloct-2-enoate.

Molecular Properties

Compound Nameethyl 2-pentan-2-yloct-2-enoate
PubChem CID54443935
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Nameethyl 2-pentan-2-yloct-2-enoate
SMILESCCCCCC=C(C(=O)OCC)C(C)CCC
InChIInChI=1S/C15H28O2/c1-5-8-9-10-12-14(13(4)11-6-2)15(16)17-7-3/h12-13H,5-11H2,1-4H3
InChIKeyWQDACPDQUUBHDH-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-(1-hydroxyethyl)oct-2-enoate
CID 56650479
ethyl 2-ethylidene-3-methylheptanoate
CID 86741679
diethyl (2E)-2-heptylidene-4-methylpentanedioate
CID 15370227
ethyl (Z)-2-fluorooct-2-enoate
CID 10867106
ethyl (Z)-2-fluorohexadec-2-enoate
CID 89415305
3-methyl-2-pentylideneoctanoic acid
CID 152706182
1-O-ethyl 1-O,2-O-dimethyl (Z)-hept-2-ene-1,1,2-tricarboxylate
CID 15211626
diethyl 2-acetyl-4-heptylidenepentanedioate
CID 71411269
ethyl (E)-7-iodo-2-methyldodec-2-enoate
CID 10666559
ethyl (E)-2,4-dimethylhenicos-2-enoate
CID 5369344
methyl 2-(1-hydroxy-2-oxopropyl)heptacos-2-enoate
CID 75068995
methyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate
CID 72952508

Frequently Asked Questions

What is the IUPAC name of ethyl 2-pentan-2-yloct-2-enoate?
The IUPAC name of ethyl 2-pentan-2-yloct-2-enoate (CID 54443935) is ethyl 2-pentan-2-yloct-2-enoate.
What is the SMILES notation for ethyl 2-pentan-2-yloct-2-enoate?
The canonical SMILES for ethyl 2-pentan-2-yloct-2-enoate is CCCCCC=C(C(=O)OCC)C(C)CCC.
What is the InChIKey of ethyl 2-pentan-2-yloct-2-enoate?
The InChIKey is WQDACPDQUUBHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-5-8-9-10-12-14(13(4)11-6-2)15(16)17-7-3/h12-13H,5-11H2,1-4H3.
What are the key properties of ethyl 2-pentan-2-yloct-2-enoate?
ethyl 2-pentan-2-yloct-2-enoate has a molecular weight of 240.39 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-pentan-2-yloct-2-enoate is sourced from PubChem (CID 54443935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).