2-hydroxyethyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate

C14H19ClO4 — CID 70690396

IUPAC2-hydroxyethyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
SMILESCC/C=C\C[C@H]1C(=O)C(Cl)=C[C@H]1CC(=O)OCCO
InChIInChI=1S/C14H19ClO4/c1-2-3-4-5-11-10(8-12(15)14(11)18)9-13(17)19-7-6-16/h3-4,8,10-11,16H,2,5-7,9H2,1H3/b4-3-/t10-,11+/m0/s1
InChIKeyUYXXQXQMZHKRGA-CBZSPVTBSA-N
MW286.75 g/mol
LogP2.21
Rot. Bonds7

About 2-hydroxyethyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate

2-hydroxyethyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (PubChem CID 70690396) has the molecular formula C14H19ClO4 and a molecular weight of 286.75 g/mol. Its IUPAC name is 2-hydroxyethyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name2-hydroxyethyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
PubChem CID70690396
Molecular FormulaC14H19ClO4
Molecular Weight286.75 g/mol
Exact Mass286.10
IUPAC Name2-hydroxyethyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
SMILESCC/C=C\C[C@H]1C(=O)C(Cl)=C[C@H]1CC(=O)OCCO
InChIInChI=1S/C14H19ClO4/c1-2-3-4-5-11-10(8-12(15)14(11)18)9-13(17)19-7-6-16/h3-4,8,10-11,16H,2,5-7,9H2,1H3/b4-3-/t10-,11+/m0/s1
InChIKeyUYXXQXQMZHKRGA-CBZSPVTBSA-N
XLogP2.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.75
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-hydroxyethyl 2-[3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 91884633
methyl 2-[(1S,5R)-4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 23653801
tert-butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70690394
(4-hydroxyphenyl) 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70688376
2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87552666
methyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 91500588
methyl 2-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 157434291
formyl 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]propanoate
CID 174738799
2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 174803900
2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 5365335
[2-(2-oxo-5-pent-2-enylcyclopentyl)acetyl] 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate
CID 73407000
2-[3-(2-hydroxyethyl)-2-pent-2-enylimidazolidin-1-yl]ethyl hex-3-enoate
CID 72574945

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The IUPAC name of 2-hydroxyethyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (CID 70690396) is 2-hydroxyethyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for 2-hydroxyethyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for 2-hydroxyethyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate is CC/C=C\C[C@H]1C(=O)C(Cl)=C[C@H]1CC(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The InChIKey is UYXXQXQMZHKRGA-CBZSPVTBSA-N. The full InChI is InChI=1S/C14H19ClO4/c1-2-3-4-5-11-10(8-12(15)14(11)18)9-13(17)19-7-6-16/h3-4,8,10-11,16H,2,5-7,9H2,1H3/b4-3-/t10-,11+/m0/s1.
What are the key properties of 2-hydroxyethyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
2-hydroxyethyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate has a molecular weight of 286.75 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-[(1S,5R)-3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 70690396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).