ethyl 2-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate

C14H16O3 — CID 135039820

IUPACethyl 2-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate
SMILESCCOC(=O)c1ccccc1[C@@H]1C=C[C@@H](O)C1
InChIInChI=1S/C14H16O3/c1-2-17-14(16)13-6-4-3-5-12(13)10-7-8-11(15)9-10/h3-8,10-11,15H,2,9H2,1H3/t10-,11-/m1/s1
InChIKeyYRHWZMYHXYDZLD-GHMZBOCLSA-N
MW232.28 g/mol
LogP2.27
Rot. Bonds3

About ethyl 2-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate

ethyl 2-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate (PubChem CID 135039820) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 2-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate
PubChem CID135039820
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nameethyl 2-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate
SMILESCCOC(=O)c1ccccc1[C@@H]1C=C[C@@H](O)C1
InChIInChI=1S/C14H16O3/c1-2-17-14(16)13-6-4-3-5-12(13)10-7-8-11(15)9-10/h3-8,10-11,15H,2,9H2,1H3/t10-,11-/m1/s1
InChIKeyYRHWZMYHXYDZLD-GHMZBOCLSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 158790120
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate?
The IUPAC name of ethyl 2-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate (CID 135039820) is ethyl 2-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate.
What is the SMILES notation for ethyl 2-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate?
The canonical SMILES for ethyl 2-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate is CCOC(=O)c1ccccc1[C@@H]1C=C[C@@H](O)C1.
What is the InChIKey of ethyl 2-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate?
The InChIKey is YRHWZMYHXYDZLD-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H16O3/c1-2-17-14(16)13-6-4-3-5-12(13)10-7-8-11(15)9-10/h3-8,10-11,15H,2,9H2,1H3/t10-,11-/m1/s1.
What are the key properties of ethyl 2-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate?
ethyl 2-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate has a molecular weight of 232.28 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate is sourced from PubChem (CID 135039820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).