ethyl 2,3,4-triethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate

C14H22O4 — CID 11230552

IUPACethyl 2,3,4-triethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(CC)C(O)(CC)C(CC)C1=O
InChIInChI=1S/C14H22O4/c1-5-9-11(13(16)18-8-4)12(15)10(6-2)14(9,17)7-3/h10,17H,5-8H2,1-4H3
InChIKeyVVSWNNSSTVIZKC-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.01
Rot. Bonds5

About ethyl 2,3,4-triethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate

ethyl 2,3,4-triethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate (PubChem CID 11230552) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 2,3,4-triethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,4-triethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate
PubChem CID11230552
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl 2,3,4-triethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(CC)C(O)(CC)C(CC)C1=O
InChIInChI=1S/C14H22O4/c1-5-9-11(13(16)18-8-4)12(15)10(6-2)14(9,17)7-3/h10,17H,5-8H2,1-4H3
InChIKeyVVSWNNSSTVIZKC-UHFFFAOYSA-N
XLogP2.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-2,3-diethyl-3-hydroxycyclopentene-1-carboxylate
CID 102207842
ethyl 2,4-dimethyl-6-oxocyclohexene-1-carboxylate
CID 67159177
ethyl 3-ethyl-2,2,5-trimethyl-3H-furan-4-carboxylate
CID 10774906
ethyl 2-methyl-6-oxocyclohexene-1-carboxylate
CID 10726108
2-methoxyethyl 2,3-diethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate
CID 11436779
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethyl 3-cyclopenta-2,4-dien-1-yl-1,4,5,6-tetraethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylate
CID 101472048
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
ethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
CID 135069663
ethyl 3-amino-2-methyl-5-oxo-2H-furan-4-carboxylate
CID 15721679
ethyl 2-methyl-4,5-dioxofuran-3-carboxylate
CID 116851671
ethyl 3-ethyl-5-methyl-2-oxo-3H-furan-4-carboxylate
CID 13235605

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,4-triethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate?
The IUPAC name of ethyl 2,3,4-triethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate (CID 11230552) is ethyl 2,3,4-triethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 2,3,4-triethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for ethyl 2,3,4-triethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate is CCOC(=O)C1=C(CC)C(O)(CC)C(CC)C1=O.
What is the InChIKey of ethyl 2,3,4-triethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate?
The InChIKey is VVSWNNSSTVIZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-9-11(13(16)18-8-4)12(15)10(6-2)14(9,17)7-3/h10,17H,5-8H2,1-4H3.
What are the key properties of ethyl 2,3,4-triethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate?
ethyl 2,3,4-triethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,4-triethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 11230552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).