ethyl 2-hexyl-5-oxocyclopentene-1-carboxylate

C14H22O3 — CID 86063675

IUPACethyl 2-hexyl-5-oxocyclopentene-1-carboxylate
SMILESCCCCCCC1=C(C(=O)OCC)C(=O)CC1
InChIInChI=1S/C14H22O3/c1-3-5-6-7-8-11-9-10-12(15)13(11)14(16)17-4-2/h3-10H2,1-2H3
InChIKeyQEPQZSNLMOZTRF-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.18
Rot. Bonds7

About ethyl 2-hexyl-5-oxocyclopentene-1-carboxylate

ethyl 2-hexyl-5-oxocyclopentene-1-carboxylate (PubChem CID 86063675) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 2-hexyl-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-hexyl-5-oxocyclopentene-1-carboxylate
PubChem CID86063675
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 2-hexyl-5-oxocyclopentene-1-carboxylate
SMILESCCCCCCC1=C(C(=O)OCC)C(=O)CC1
InChIInChI=1S/C14H22O3/c1-3-5-6-7-8-11-9-10-12(15)13(11)14(16)17-4-2/h3-10H2,1-2H3
InChIKeyQEPQZSNLMOZTRF-UHFFFAOYSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.18
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_4', 'substructure': 'N/A'}

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Related Compounds

2-Hexyl-3-methylmaleic anhydride
CID 11127184
(7-oxocyclohepten-1-yl)methyl (E)-but-2-enoate
CID 10889113
Dimethyl 7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 304403
Ethyl 2-methylcyclopent-1-ene-1-carboxylate
CID 13416667
(2R)-4-methyl-2-nonyl-5-oxo-2H-furan-3-carboxylic acid
CID 118012593
Isomuronic acid
CID 138756210
Pestalafuranone C
CID 139585320
Dictyopyrone C
CID 10357947
3-Methyl-4-tetradecyl-2,5-furandione
CID 11722830
Striatisporolide A
CID 45359437
2,4-Dimethyl-5-tetradec-12-enoyl-2,3-dihydropyran-6-one
CID 85258136
3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 5315566

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hexyl-5-oxocyclopentene-1-carboxylate?
The IUPAC name of ethyl 2-hexyl-5-oxocyclopentene-1-carboxylate (CID 86063675) is ethyl 2-hexyl-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 2-hexyl-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for ethyl 2-hexyl-5-oxocyclopentene-1-carboxylate is CCCCCCC1=C(C(=O)OCC)C(=O)CC1.
What is the InChIKey of ethyl 2-hexyl-5-oxocyclopentene-1-carboxylate?
The InChIKey is QEPQZSNLMOZTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-5-6-7-8-11-9-10-12(15)13(11)14(16)17-4-2/h3-10H2,1-2H3.
What are the key properties of ethyl 2-hexyl-5-oxocyclopentene-1-carboxylate?
ethyl 2-hexyl-5-oxocyclopentene-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hexyl-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 86063675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).