ethyl (3S)-3-(4-chlorophenyl)pent-4-enoate

C13H15ClO2 — CID 154714131

IUPACethyl (3S)-3-(4-chlorophenyl)pent-4-enoate
SMILESC=C[C@H](CC(=O)OCC)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO2/c1-3-10(9-13(15)16-4-2)11-5-7-12(14)8-6-11/h3,5-8,10H,1,4,9H2,2H3/t10-/m1/s1
InChIKeyKGSXLZKVUYEBHJ-SNVBAGLBSA-N
MW238.71 g/mol
LogP3.56
Rot. Bonds5

About ethyl (3S)-3-(4-chlorophenyl)pent-4-enoate

ethyl (3S)-3-(4-chlorophenyl)pent-4-enoate (PubChem CID 154714131) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is ethyl (3S)-3-(4-chlorophenyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (3S)-3-(4-chlorophenyl)pent-4-enoate
PubChem CID154714131
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Nameethyl (3S)-3-(4-chlorophenyl)pent-4-enoate
SMILESC=C[C@H](CC(=O)OCC)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO2/c1-3-10(9-13(15)16-4-2)11-5-7-12(14)8-6-11/h3,5-8,10H,1,4,9H2,2H3/t10-/m1/s1
InChIKeyKGSXLZKVUYEBHJ-SNVBAGLBSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
propyl (3R)-3-(4-hydroxyphenyl)pent-4-enoate
CID 89159751
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
(2R,3R)-2-amino-3-(4-chlorophenyl)-5-ethoxy-5-oxopentanoic acid
CID 10827030
[(1R)-3-ethoxy-3-oxo-1-(4-propan-2-ylphenyl)propyl]azanium
CID 7022712
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
methyl (3S)-3-phenylpent-4-enoate
CID 10511884
methyl (3S)-3-(3-chlorophenyl)pent-4-enoate
CID 102598497
ethyl 3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 11695630

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(4-chlorophenyl)pent-4-enoate?
The IUPAC name of ethyl (3S)-3-(4-chlorophenyl)pent-4-enoate (CID 154714131) is ethyl (3S)-3-(4-chlorophenyl)pent-4-enoate.
What is the SMILES notation for ethyl (3S)-3-(4-chlorophenyl)pent-4-enoate?
The canonical SMILES for ethyl (3S)-3-(4-chlorophenyl)pent-4-enoate is C=C[C@H](CC(=O)OCC)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (3S)-3-(4-chlorophenyl)pent-4-enoate?
The InChIKey is KGSXLZKVUYEBHJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-3-10(9-13(15)16-4-2)11-5-7-12(14)8-6-11/h3,5-8,10H,1,4,9H2,2H3/t10-/m1/s1.
What are the key properties of ethyl (3S)-3-(4-chlorophenyl)pent-4-enoate?
ethyl (3S)-3-(4-chlorophenyl)pent-4-enoate has a molecular weight of 238.71 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(4-chlorophenyl)pent-4-enoate is sourced from PubChem (CID 154714131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).