ethyl (E)-6-hydroxy-6-(5-oxocyclopenten-1-yl)hex-2-enoate

C13H18O4 — CID 101388018

IUPACethyl (E)-6-hydroxy-6-(5-oxocyclopenten-1-yl)hex-2-enoate
SMILESCCOC(=O)/C=C/CCC(O)C1=CCCC1=O
InChIInChI=1S/C13H18O4/c1-2-17-13(16)9-4-3-7-11(14)10-6-5-8-12(10)15/h4,6,9,11,14H,2-3,5,7-8H2,1H3/b9-4+
InChIKeyPHVINIYUFRHDPA-RUDMXATFSA-N
MW238.28 g/mol
LogP1.54
Rot. Bonds6

About ethyl (E)-6-hydroxy-6-(5-oxocyclopenten-1-yl)hex-2-enoate

ethyl (E)-6-hydroxy-6-(5-oxocyclopenten-1-yl)hex-2-enoate (PubChem CID 101388018) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl (E)-6-hydroxy-6-(5-oxocyclopenten-1-yl)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-6-hydroxy-6-(5-oxocyclopenten-1-yl)hex-2-enoate
PubChem CID101388018
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl (E)-6-hydroxy-6-(5-oxocyclopenten-1-yl)hex-2-enoate
SMILESCCOC(=O)/C=C/CCC(O)C1=CCCC1=O
InChIInChI=1S/C13H18O4/c1-2-17-13(16)9-4-3-7-11(14)10-6-5-8-12(10)15/h4,6,9,11,14H,2-3,5,7-8H2,1H3/b9-4+
InChIKeyPHVINIYUFRHDPA-RUDMXATFSA-N
XLogP1.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11858857
ethyl (E)-5-hydroxypent-2-enoate
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ethyl (E)-10-hydroxyundec-2-enoate
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ethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-5-methyloctyl)-5-oxocyclopentyl]hept-2-enoate
CID 70636825
ethyl (E)-3-(6-oxocyclohexen-1-yl)prop-2-enoate
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ethyl (E)-5-iodopent-2-enoate
CID 88671590
ethyl 13-methyltetradec-2-enoate
CID 71332881
1-(5-oxocyclopenten-1-yl)pent-4-enyl acetate
CID 86225314
ethyl (E,6R)-6-methylnon-2-en-8-ynoate
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ethyl (Z)-pent-2-enoate
CID 11332473

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-hydroxy-6-(5-oxocyclopenten-1-yl)hex-2-enoate?
The IUPAC name of ethyl (E)-6-hydroxy-6-(5-oxocyclopenten-1-yl)hex-2-enoate (CID 101388018) is ethyl (E)-6-hydroxy-6-(5-oxocyclopenten-1-yl)hex-2-enoate.
What is the SMILES notation for ethyl (E)-6-hydroxy-6-(5-oxocyclopenten-1-yl)hex-2-enoate?
The canonical SMILES for ethyl (E)-6-hydroxy-6-(5-oxocyclopenten-1-yl)hex-2-enoate is CCOC(=O)/C=C/CCC(O)C1=CCCC1=O.
What is the InChIKey of ethyl (E)-6-hydroxy-6-(5-oxocyclopenten-1-yl)hex-2-enoate?
The InChIKey is PHVINIYUFRHDPA-RUDMXATFSA-N. The full InChI is InChI=1S/C13H18O4/c1-2-17-13(16)9-4-3-7-11(14)10-6-5-8-12(10)15/h4,6,9,11,14H,2-3,5,7-8H2,1H3/b9-4+.
What are the key properties of ethyl (E)-6-hydroxy-6-(5-oxocyclopenten-1-yl)hex-2-enoate?
ethyl (E)-6-hydroxy-6-(5-oxocyclopenten-1-yl)hex-2-enoate has a molecular weight of 238.28 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-hydroxy-6-(5-oxocyclopenten-1-yl)hex-2-enoate is sourced from PubChem (CID 101388018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).