ethyl (E)-2-[(2-hydroxy-5-oxocyclopenten-1-yl)methyl]but-2-enoate

C12H16O4 — CID 53381953

IUPACethyl (E)-2-[(2-hydroxy-5-oxocyclopenten-1-yl)methyl]but-2-enoate
SMILESC/C=C(\CC1=C(O)CCC1=O)C(=O)OCC
InChIInChI=1S/C12H16O4/c1-3-8(12(15)16-4-2)7-9-10(13)5-6-11(9)14/h3,13H,4-7H2,1-2H3/b8-3+
InChIKeyLDGSWQPKIQZPKH-FPYGCLRLSA-N
MW224.26 g/mol
LogP2.06
Rot. Bonds4

About ethyl (E)-2-[(2-hydroxy-5-oxocyclopenten-1-yl)methyl]but-2-enoate

ethyl (E)-2-[(2-hydroxy-5-oxocyclopenten-1-yl)methyl]but-2-enoate (PubChem CID 53381953) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl (E)-2-[(2-hydroxy-5-oxocyclopenten-1-yl)methyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(2-hydroxy-5-oxocyclopenten-1-yl)methyl]but-2-enoate
PubChem CID53381953
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl (E)-2-[(2-hydroxy-5-oxocyclopenten-1-yl)methyl]but-2-enoate
SMILESC/C=C(\CC1=C(O)CCC1=O)C(=O)OCC
InChIInChI=1S/C12H16O4/c1-3-8(12(15)16-4-2)7-9-10(13)5-6-11(9)14/h3,13H,4-7H2,1-2H3/b8-3+
InChIKeyLDGSWQPKIQZPKH-FPYGCLRLSA-N
XLogP2.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.06
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

2-Fluoro-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid
CID 54357235
ethyl (Z)-2-(2-hydroxy-5-oxocyclopenten-1-yl)-5-methylhex-2-enoate
CID 153926960
3-Furanheptanoic acid, 2,5-dihydro-5-methyl-2-oxo-, methyl ester
CID 11447818
(5S)-5-Methyl-3-(3-oxooctyl)furan-2(5H)-one
CID 71353666
Ethyl 5-oxocycloheptene-1-carboxylate
CID 85881647
Ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxocyclopentene-1-carboxylate
CID 121001322
methyl (Z)-3-hydroxy-10-oxoundec-2-enoate
CID 134856110
methyl (2Z)-2-ethylidene-5-oxodecanoate
CID 135001287
Ethyl 3-(6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
CID 135041787
Ethyl 3-[2-(2-bromoprop-2-enoxy)-5-oxocyclopenten-1-yl]propanoate
CID 135041858
Ethyl 3-(5-oxo-2-prop-2-enoxycyclopenten-1-yl)propanoate
CID 135041859
5-(6-Methoxycarbonylcyclohepta-1,3,5-trien-1-yl)-5-oxopentanoic acid
CID 162411102

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(2-hydroxy-5-oxocyclopenten-1-yl)methyl]but-2-enoate?
The IUPAC name of ethyl (E)-2-[(2-hydroxy-5-oxocyclopenten-1-yl)methyl]but-2-enoate (CID 53381953) is ethyl (E)-2-[(2-hydroxy-5-oxocyclopenten-1-yl)methyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(2-hydroxy-5-oxocyclopenten-1-yl)methyl]but-2-enoate?
The canonical SMILES for ethyl (E)-2-[(2-hydroxy-5-oxocyclopenten-1-yl)methyl]but-2-enoate is C/C=C(\CC1=C(O)CCC1=O)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-[(2-hydroxy-5-oxocyclopenten-1-yl)methyl]but-2-enoate?
The InChIKey is LDGSWQPKIQZPKH-FPYGCLRLSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-8(12(15)16-4-2)7-9-10(13)5-6-11(9)14/h3,13H,4-7H2,1-2H3/b8-3+.
What are the key properties of ethyl (E)-2-[(2-hydroxy-5-oxocyclopenten-1-yl)methyl]but-2-enoate?
ethyl (E)-2-[(2-hydroxy-5-oxocyclopenten-1-yl)methyl]but-2-enoate has a molecular weight of 224.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(2-hydroxy-5-oxocyclopenten-1-yl)methyl]but-2-enoate is sourced from PubChem (CID 53381953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).