ethyl (2E)-2-(oxolan-2-ylidene)octanoate

C14H24O3 — CID 11413783

IUPACethyl (2E)-2-(oxolan-2-ylidene)octanoate
SMILESCCCCCC/C(C(=O)OCC)=C1/CCCO1
InChIInChI=1S/C14H24O3/c1-3-5-6-7-9-12(14(15)16-4-2)13-10-8-11-17-13/h3-11H2,1-2H3/b13-12+
InChIKeyJXIIMURRNHZPMK-OUKQBFOZSA-N
MW240.34 g/mol
LogP3.58
Rot. Bonds7

About ethyl (2E)-2-(oxolan-2-ylidene)octanoate

ethyl (2E)-2-(oxolan-2-ylidene)octanoate (PubChem CID 11413783) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is ethyl (2E)-2-(oxolan-2-ylidene)octanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(oxolan-2-ylidene)octanoate
PubChem CID11413783
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nameethyl (2E)-2-(oxolan-2-ylidene)octanoate
SMILESCCCCCC/C(C(=O)OCC)=C1/CCCO1
InChIInChI=1S/C14H24O3/c1-3-5-6-7-9-12(14(15)16-4-2)13-10-8-11-17-13/h3-11H2,1-2H3/b13-12+
InChIKeyJXIIMURRNHZPMK-OUKQBFOZSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-Hexyl-3-methylmaleic anhydride
CID 11127184
3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-propyl-, ethyl ester
CID 86111
3-Furancarboxylic acid, 5-ethyl-4,5-dihydro-2-methyl-, ethyl ester
CID 113476
Ethyl 2-methylcyclopent-1-ene-1-carboxylate
CID 13416667
Pestalolide
CID 57342266
3-Methyl-4-pentylfuran-2,5-dione
CID 76319690
3-Methyl-4-tetradecyl-2,5-furandione
CID 11722830
3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 5315566
4-Hydroxy-3-octyl-2(5H)-furanone
CID 54692150
Methyl 9-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)nonanoate
CID 21775131
Asperfurandione A
CID 156582107
Asperfurandione B
CID 156582108

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(oxolan-2-ylidene)octanoate?
The IUPAC name of ethyl (2E)-2-(oxolan-2-ylidene)octanoate (CID 11413783) is ethyl (2E)-2-(oxolan-2-ylidene)octanoate.
What is the SMILES notation for ethyl (2E)-2-(oxolan-2-ylidene)octanoate?
The canonical SMILES for ethyl (2E)-2-(oxolan-2-ylidene)octanoate is CCCCCC/C(C(=O)OCC)=C1/CCCO1.
What is the InChIKey of ethyl (2E)-2-(oxolan-2-ylidene)octanoate?
The InChIKey is JXIIMURRNHZPMK-OUKQBFOZSA-N. The full InChI is InChI=1S/C14H24O3/c1-3-5-6-7-9-12(14(15)16-4-2)13-10-8-11-17-13/h3-11H2,1-2H3/b13-12+.
What are the key properties of ethyl (2E)-2-(oxolan-2-ylidene)octanoate?
ethyl (2E)-2-(oxolan-2-ylidene)octanoate has a molecular weight of 240.34 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(oxolan-2-ylidene)octanoate is sourced from PubChem (CID 11413783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).