ethyl (2E)-2-[(4S)-4-hydroxycyclopent-2-en-1-ylidene]acetate

C9H12O3 — CID 177404190

IUPACethyl (2E)-2-[(4S)-4-hydroxycyclopent-2-en-1-ylidene]acetate
SMILESCCOC(=O)/C=C1/C=C[C@@H](O)C1
InChIInChI=1S/C9H12O3/c1-2-12-9(11)6-7-3-4-8(10)5-7/h3-4,6,8,10H,2,5H2,1H3/b7-6-/t8-/m1/s1
InChIKeyQUKPARFFDREDAW-NFXKFNAJSA-N
MW168.19 g/mol
LogP0.80
Rot. Bonds2

About ethyl (2E)-2-[(4S)-4-hydroxycyclopent-2-en-1-ylidene]acetate

ethyl (2E)-2-[(4S)-4-hydroxycyclopent-2-en-1-ylidene]acetate (PubChem CID 177404190) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is ethyl (2E)-2-[(4S)-4-hydroxycyclopent-2-en-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(4S)-4-hydroxycyclopent-2-en-1-ylidene]acetate
PubChem CID177404190
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameethyl (2E)-2-[(4S)-4-hydroxycyclopent-2-en-1-ylidene]acetate
SMILESCCOC(=O)/C=C1/C=C[C@@H](O)C1
InChIInChI=1S/C9H12O3/c1-2-12-9(11)6-7-3-4-8(10)5-7/h3-4,6,8,10H,2,5H2,1H3/b7-6-/t8-/m1/s1
InChIKeyQUKPARFFDREDAW-NFXKFNAJSA-N
XLogP0.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z)-2-cyclopent-2-en-1-ylideneacetate
CID 100915325
ethyl (2Z)-2-(6-bicyclo[3.2.0]hept-2-enylidene)acetate
CID 13062610
ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate
CID 23000922
ethyl (2E)-2-cyclohex-2-en-1-ylideneacetate
CID 11513807
ethyl 2-[(3S)-3,4-dimethylcyclopentylidene]acetate
CID 142907959
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
CID 59093977
ethyl 2-(3-phenylcyclobutylidene)acetate
CID 178132588
ethyl (2E)-2-[3-(dimethylamino)cyclohex-2-en-1-ylidene]acetate
CID 83854803
ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate
CID 59077267
ethyl 2-cyclobutylideneacetate
CID 15724666

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(4S)-4-hydroxycyclopent-2-en-1-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(4S)-4-hydroxycyclopent-2-en-1-ylidene]acetate (CID 177404190) is ethyl (2E)-2-[(4S)-4-hydroxycyclopent-2-en-1-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(4S)-4-hydroxycyclopent-2-en-1-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(4S)-4-hydroxycyclopent-2-en-1-ylidene]acetate is CCOC(=O)/C=C1/C=C[C@@H](O)C1.
What is the InChIKey of ethyl (2E)-2-[(4S)-4-hydroxycyclopent-2-en-1-ylidene]acetate?
The InChIKey is QUKPARFFDREDAW-NFXKFNAJSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-12-9(11)6-7-3-4-8(10)5-7/h3-4,6,8,10H,2,5H2,1H3/b7-6-/t8-/m1/s1.
What are the key properties of ethyl (2E)-2-[(4S)-4-hydroxycyclopent-2-en-1-ylidene]acetate?
ethyl (2E)-2-[(4S)-4-hydroxycyclopent-2-en-1-ylidene]acetate has a molecular weight of 168.19 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(4S)-4-hydroxycyclopent-2-en-1-ylidene]acetate is sourced from PubChem (CID 177404190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).