ethyl (2E)-2-(3-ethyloxolan-2-ylidene)pentanoate

C13H22O3 — CID 11218402

IUPACethyl (2E)-2-(3-ethyloxolan-2-ylidene)pentanoate
SMILESCCC/C(C(=O)OCC)=C1\OCCC1CC
InChIInChI=1S/C13H22O3/c1-4-7-11(13(14)15-6-3)12-10(5-2)8-9-16-12/h10H,4-9H2,1-3H3/b12-11+
InChIKeyAGDRUQBZFCTTON-VAWYXSNFSA-N
MW226.32 g/mol
LogP3.05
Rot. Bonds5

About ethyl (2E)-2-(3-ethyloxolan-2-ylidene)pentanoate

ethyl (2E)-2-(3-ethyloxolan-2-ylidene)pentanoate (PubChem CID 11218402) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl (2E)-2-(3-ethyloxolan-2-ylidene)pentanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(3-ethyloxolan-2-ylidene)pentanoate
PubChem CID11218402
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl (2E)-2-(3-ethyloxolan-2-ylidene)pentanoate
SMILESCCC/C(C(=O)OCC)=C1\OCCC1CC
InChIInChI=1S/C13H22O3/c1-4-7-11(13(14)15-6-3)12-10(5-2)8-9-16-12/h10H,4-9H2,1-3H3/b12-11+
InChIKeyAGDRUQBZFCTTON-VAWYXSNFSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-(oxolan-2-ylidene)butanoate
CID 11344407
ethyl (2E)-2-(oxolan-2-ylidene)propanoate
CID 12101790
Ethyl 4,6-dimethyl-2-oxo-3,4-dihydro-2h-pyran-5-carboxylate
CID 223384
Ethyl 2-ethoxycyclopent-1-ene-1-carboxylate
CID 12448915
InChI=1/C9H14O3/c1-3-12-9(10)7-5-4-6-8(7)11-2/h3-6H2,1-2H
CID 13205386
diethyl 2,4,6-trimethyl-4H-pyran-3,5-dicarboxylate
CID 19086098
[(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]ethyl] acetate
CID 11367618
ethyl (2E)-2-(3-ethyloxolan-2-ylidene)acetate
CID 11593550
Methyl 2-ethoxycyclopent-1-ene-1-carboxylate
CID 12586399
ethyl (2E)-4-methyl-2-(oxolan-2-ylidene)pent-4-enoate
CID 134975079
methyl 2,3,3,5-tetramethyl-2H-furan-4-carboxylate
CID 135045330
[(1Z)-1-[2-oxo-4-(2-oxoethyl)oxolan-3-ylidene]ethyl] acetate
CID 138982628

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(3-ethyloxolan-2-ylidene)pentanoate?
The IUPAC name of ethyl (2E)-2-(3-ethyloxolan-2-ylidene)pentanoate (CID 11218402) is ethyl (2E)-2-(3-ethyloxolan-2-ylidene)pentanoate.
What is the SMILES notation for ethyl (2E)-2-(3-ethyloxolan-2-ylidene)pentanoate?
The canonical SMILES for ethyl (2E)-2-(3-ethyloxolan-2-ylidene)pentanoate is CCC/C(C(=O)OCC)=C1\OCCC1CC.
What is the InChIKey of ethyl (2E)-2-(3-ethyloxolan-2-ylidene)pentanoate?
The InChIKey is AGDRUQBZFCTTON-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-7-11(13(14)15-6-3)12-10(5-2)8-9-16-12/h10H,4-9H2,1-3H3/b12-11+.
What are the key properties of ethyl (2E)-2-(3-ethyloxolan-2-ylidene)pentanoate?
ethyl (2E)-2-(3-ethyloxolan-2-ylidene)pentanoate has a molecular weight of 226.32 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(3-ethyloxolan-2-ylidene)pentanoate is sourced from PubChem (CID 11218402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).