ethyl 4-(cyclopenten-1-yl)-4-hydroxybut-2-ynoate

C11H14O3 — CID 130127430

IUPACethyl 4-(cyclopenten-1-yl)-4-hydroxybut-2-ynoate
SMILESCCOC(=O)C#CC(O)C1=CCCC1
InChIInChI=1S/C11H14O3/c1-2-14-11(13)8-7-10(12)9-5-3-4-6-9/h5,10,12H,2-4,6H2,1H3
InChIKeyRDDGCSZYRDGPPX-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.02
Rot. Bonds2

About ethyl 4-(cyclopenten-1-yl)-4-hydroxybut-2-ynoate

ethyl 4-(cyclopenten-1-yl)-4-hydroxybut-2-ynoate (PubChem CID 130127430) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is ethyl 4-(cyclopenten-1-yl)-4-hydroxybut-2-ynoate.

Molecular Properties

Compound Nameethyl 4-(cyclopenten-1-yl)-4-hydroxybut-2-ynoate
PubChem CID130127430
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Nameethyl 4-(cyclopenten-1-yl)-4-hydroxybut-2-ynoate
SMILESCCOC(=O)C#CC(O)C1=CCCC1
InChIInChI=1S/C11H14O3/c1-2-14-11(13)8-7-10(12)9-5-3-4-6-9/h5,10,12H,2-4,6H2,1H3
InChIKeyRDDGCSZYRDGPPX-UHFFFAOYSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclopenten-1-yl)-4-hydroxybut-2-ynoate?
The IUPAC name of ethyl 4-(cyclopenten-1-yl)-4-hydroxybut-2-ynoate (CID 130127430) is ethyl 4-(cyclopenten-1-yl)-4-hydroxybut-2-ynoate.
What is the SMILES notation for ethyl 4-(cyclopenten-1-yl)-4-hydroxybut-2-ynoate?
The canonical SMILES for ethyl 4-(cyclopenten-1-yl)-4-hydroxybut-2-ynoate is CCOC(=O)C#CC(O)C1=CCCC1.
What is the InChIKey of ethyl 4-(cyclopenten-1-yl)-4-hydroxybut-2-ynoate?
The InChIKey is RDDGCSZYRDGPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-14-11(13)8-7-10(12)9-5-3-4-6-9/h5,10,12H,2-4,6H2,1H3.
What are the key properties of ethyl 4-(cyclopenten-1-yl)-4-hydroxybut-2-ynoate?
ethyl 4-(cyclopenten-1-yl)-4-hydroxybut-2-ynoate has a molecular weight of 194.23 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclopenten-1-yl)-4-hydroxybut-2-ynoate is sourced from PubChem (CID 130127430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).