ethyl (3S)-2-cyano-3-(cyclohexen-1-yl)-5-(4-methylphenyl)pentanoate

C21H27NO2 — CID 154708974

IUPACethyl (3S)-2-cyano-3-(cyclohexen-1-yl)-5-(4-methylphenyl)pentanoate
SMILESCCOC(=O)C(C#N)[C@H](CCc1ccc(C)cc1)C1=CCCCC1
InChIInChI=1S/C21H27NO2/c1-3-24-21(23)20(15-22)19(18-7-5-4-6-8-18)14-13-17-11-9-16(2)10-12-17/h7,9-12,19-20H,3-6,8,13-14H2,1-2H3/t19-,20?/m1/s1
InChIKeyOKNDWHUPTFXPTK-FIWHBWSRSA-N
MW325.45 g/mol
LogP4.75
Rot. Bonds7

About ethyl (3S)-2-cyano-3-(cyclohexen-1-yl)-5-(4-methylphenyl)pentanoate

ethyl (3S)-2-cyano-3-(cyclohexen-1-yl)-5-(4-methylphenyl)pentanoate (PubChem CID 154708974) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is ethyl (3S)-2-cyano-3-(cyclohexen-1-yl)-5-(4-methylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl (3S)-2-cyano-3-(cyclohexen-1-yl)-5-(4-methylphenyl)pentanoate
PubChem CID154708974
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Nameethyl (3S)-2-cyano-3-(cyclohexen-1-yl)-5-(4-methylphenyl)pentanoate
SMILESCCOC(=O)C(C#N)[C@H](CCc1ccc(C)cc1)C1=CCCCC1
InChIInChI=1S/C21H27NO2/c1-3-24-21(23)20(15-22)19(18-7-5-4-6-8-18)14-13-17-11-9-16(2)10-12-17/h7,9-12,19-20H,3-6,8,13-14H2,1-2H3/t19-,20?/m1/s1
InChIKeyOKNDWHUPTFXPTK-FIWHBWSRSA-N
XLogP4.75
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclohepten-1-yl)-3-(4-methylphenyl)propan-1-amine
CID 106657002
ethyl 4-[(1E)-cycloocten-1-yl]-5-(4-methylphenyl)pentanoate
CID 10471732
[1-(cyclohepten-1-yl)-3-(4-methylphenyl)propyl]hydrazine
CID 106650193
ethyl 2-(cyclohepten-1-yl)propanoate
CID 15353402
ethyl 2-(cyclododecen-1-yl)propanoate
CID 57035955
ethyl 2-[(1E)-cyclododecen-1-yl]-2-hydroxyacetate
CID 165457413
diethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate
CID 11129313
ethyl (2R)-3-(cyclohexen-1-yl)-2-hydroxybutanoate
CID 101090880
ethyl 2-cyano-3-phenylpentanoate
CID 519797
ethyl 4-(cyclohexen-1-yl)-5-phenylpentanoate
CID 10424123
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
ethyl 3-(cyclohexen-1-yl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 139987823

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2-cyano-3-(cyclohexen-1-yl)-5-(4-methylphenyl)pentanoate?
The IUPAC name of ethyl (3S)-2-cyano-3-(cyclohexen-1-yl)-5-(4-methylphenyl)pentanoate (CID 154708974) is ethyl (3S)-2-cyano-3-(cyclohexen-1-yl)-5-(4-methylphenyl)pentanoate.
What is the SMILES notation for ethyl (3S)-2-cyano-3-(cyclohexen-1-yl)-5-(4-methylphenyl)pentanoate?
The canonical SMILES for ethyl (3S)-2-cyano-3-(cyclohexen-1-yl)-5-(4-methylphenyl)pentanoate is CCOC(=O)C(C#N)[C@H](CCc1ccc(C)cc1)C1=CCCCC1.
What is the InChIKey of ethyl (3S)-2-cyano-3-(cyclohexen-1-yl)-5-(4-methylphenyl)pentanoate?
The InChIKey is OKNDWHUPTFXPTK-FIWHBWSRSA-N. The full InChI is InChI=1S/C21H27NO2/c1-3-24-21(23)20(15-22)19(18-7-5-4-6-8-18)14-13-17-11-9-16(2)10-12-17/h7,9-12,19-20H,3-6,8,13-14H2,1-2H3/t19-,20?/m1/s1.
What are the key properties of ethyl (3S)-2-cyano-3-(cyclohexen-1-yl)-5-(4-methylphenyl)pentanoate?
ethyl (3S)-2-cyano-3-(cyclohexen-1-yl)-5-(4-methylphenyl)pentanoate has a molecular weight of 325.45 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2-cyano-3-(cyclohexen-1-yl)-5-(4-methylphenyl)pentanoate is sourced from PubChem (CID 154708974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).