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

C12H13ClO2 — CID 102598497

IUPACmethyl (3S)-3-(3-chlorophenyl)pent-4-enoate
SMILESC=C[C@H](CC(=O)OC)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO2/c1-3-9(8-12(14)15-2)10-5-4-6-11(13)7-10/h3-7,9H,1,8H2,2H3/t9-/m1/s1
InChIKeyRESIFQZOLLWDDV-SECBINFHSA-N
MW224.69 g/mol
LogP3.17
Rot. Bonds4

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

methyl (3S)-3-(3-chlorophenyl)pent-4-enoate (PubChem CID 102598497) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is methyl (3S)-3-(3-chlorophenyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3-chlorophenyl)pent-4-enoate
PubChem CID102598497
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Namemethyl (3S)-3-(3-chlorophenyl)pent-4-enoate
SMILESC=C[C@H](CC(=O)OC)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO2/c1-3-9(8-12(14)15-2)10-5-4-6-11(13)7-10/h3-7,9H,1,8H2,2H3/t9-/m1/s1
InChIKeyRESIFQZOLLWDDV-SECBINFHSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.17
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

methyl (3S)-3-phenylpent-4-enoate
CID 10511884
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586
methyl (3R)-3-acetyloxy-3-(3-chlorophenyl)propanoate
CID 102599434
methyl (3S)-3-(3-chlorophenyl)-3-(4-methoxyanilino)propanoate
CID 102577754
methyl 3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146289126
1-(3-chlorophenyl)prop-2-enylcarbamic acid
CID 89405869
methyl 3-[[(3S)-3-phenylpent-4-enoyl]amino]propanoate
CID 124572872
methyl 3-[[2-(3-chlorophenyl)acetyl]amino]pentanoate
CID 112533158
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
methyl 3-(3-nitrophenyl)-4-oxobutanoate
CID 102330966
(1R)-1-(3-chlorophenyl)but-3-en-1-amine
CID 12984122
methyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate
CID 55019811

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-chlorophenyl)pent-4-enoate?
The IUPAC name of methyl (3S)-3-(3-chlorophenyl)pent-4-enoate (CID 102598497) is methyl (3S)-3-(3-chlorophenyl)pent-4-enoate.
What is the SMILES notation for methyl (3S)-3-(3-chlorophenyl)pent-4-enoate?
The canonical SMILES for methyl (3S)-3-(3-chlorophenyl)pent-4-enoate is C=C[C@H](CC(=O)OC)c1cccc(Cl)c1.
What is the InChIKey of methyl (3S)-3-(3-chlorophenyl)pent-4-enoate?
The InChIKey is RESIFQZOLLWDDV-SECBINFHSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-3-9(8-12(14)15-2)10-5-4-6-11(13)7-10/h3-7,9H,1,8H2,2H3/t9-/m1/s1.
What are the key properties of methyl (3S)-3-(3-chlorophenyl)pent-4-enoate?
methyl (3S)-3-(3-chlorophenyl)pent-4-enoate has a molecular weight of 224.69 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3-chlorophenyl)pent-4-enoate is sourced from PubChem (CID 102598497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).