ethyl (Z)-7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate

C14H20O4 — CID 134863248

IUPACethyl (Z)-7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate
SMILESCCOC(=O)CCC/C=C\CC1=CC(O)CC1=O
InChIInChI=1S/C14H20O4/c1-2-18-14(17)8-6-4-3-5-7-11-9-12(15)10-13(11)16/h3,5,9,12,15H,2,4,6-8,10H2,1H3/b5-3-
InChIKeyMITQDDAENGLDQH-HYXAFXHYSA-N
MW252.31 g/mol
LogP1.93
Rot. Bonds7

About ethyl (Z)-7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate

ethyl (Z)-7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate (PubChem CID 134863248) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl (Z)-7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate.

Molecular Properties

Compound Nameethyl (Z)-7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate
PubChem CID134863248
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl (Z)-7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate
SMILESCCOC(=O)CCC/C=C\CC1=CC(O)CC1=O
InChIInChI=1S/C14H20O4/c1-2-18-14(17)8-6-4-3-5-7-11-9-12(15)10-13(11)16/h3,5,9,12,15H,2,4,6-8,10H2,1H3/b5-3-
InChIKeyMITQDDAENGLDQH-HYXAFXHYSA-N
XLogP1.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate?
The IUPAC name of ethyl (Z)-7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate (CID 134863248) is ethyl (Z)-7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate.
What is the SMILES notation for ethyl (Z)-7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate?
The canonical SMILES for ethyl (Z)-7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate is CCOC(=O)CCC/C=C\CC1=CC(O)CC1=O.
What is the InChIKey of ethyl (Z)-7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate?
The InChIKey is MITQDDAENGLDQH-HYXAFXHYSA-N. The full InChI is InChI=1S/C14H20O4/c1-2-18-14(17)8-6-4-3-5-7-11-9-12(15)10-13(11)16/h3,5,9,12,15H,2,4,6-8,10H2,1H3/b5-3-.
What are the key properties of ethyl (Z)-7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate?
ethyl (Z)-7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate has a molecular weight of 252.31 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate is sourced from PubChem (CID 134863248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).