ethyl 2-[(1S)-17-nitro-15-bicyclo[11.4.1]octadec-15-enyl]acetate

C22H37NO4 — CID 118213957

IUPACethyl 2-[(1S)-17-nitro-15-bicyclo[11.4.1]octadec-15-enyl]acetate
SMILESCCOC(=O)CC1=CC([N+](=O)[O-])[C@H]2CCCCCCCCCCCC(C1)C2
InChIInChI=1S/C22H37NO4/c1-2-27-22(24)17-19-14-18-12-10-8-6-4-3-5-7-9-11-13-20(15-18)21(16-19)23(25)26/h16,18,20-21H,2-15,17H2,1H3/t18?,20-,21?/m0/s1
InChIKeyDYVPVGCNTJXMAF-CKHPTIKVSA-N
MW379.54 g/mol
LogP5.84
Rot. Bonds4

About ethyl 2-[(1S)-17-nitro-15-bicyclo[11.4.1]octadec-15-enyl]acetate

ethyl 2-[(1S)-17-nitro-15-bicyclo[11.4.1]octadec-15-enyl]acetate (PubChem CID 118213957) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is ethyl 2-[(1S)-17-nitro-15-bicyclo[11.4.1]octadec-15-enyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S)-17-nitro-15-bicyclo[11.4.1]octadec-15-enyl]acetate
PubChem CID118213957
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Nameethyl 2-[(1S)-17-nitro-15-bicyclo[11.4.1]octadec-15-enyl]acetate
SMILESCCOC(=O)CC1=CC([N+](=O)[O-])[C@H]2CCCCCCCCCCCC(C1)C2
InChIInChI=1S/C22H37NO4/c1-2-27-22(24)17-19-14-18-12-10-8-6-4-3-5-7-9-11-13-20(15-18)21(16-19)23(25)26/h16,18,20-21H,2-15,17H2,1H3/t18?,20-,21?/m0/s1
InChIKeyDYVPVGCNTJXMAF-CKHPTIKVSA-N
XLogP5.84
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[(1S)-17-nitro-15-bicyclo[11.4.1]octadec-15-enyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(4S)-4-cyclohexylcyclohexen-1-yl]acetate
CID 125480749
ethyl 5-(1,3a,4,5,6,6a-hexahydropentalen-2-yl)pentanoate
CID 13134623
ethyl 2-(4-cyclohexylpiperidin-1-yl)acetate
CID 142887081
ethyl 2-(cycloocten-1-yl)acetate
CID 67663931
ethyl (3R)-3-nitro-3-[(1S)-3-oxocyclohexyl]propanoate
CID 11673170
ethyl 2-(2-cyclooctyl-1,3-thiazol-4-yl)acetate
CID 80602146
ethyl 8-cyclohexyl-8-oxooctanoate
CID 24727431
ethyl 2-(3,5-dioxocyclohepten-1-yl)acetate
CID 44632466
ethyl 2-[(1Z,4R,9S,12R,17S,19Z,23E,27E)-27-(2-ethoxy-2-oxoethyl)-5,5,16,16-tetramethyl-24-tetracyclo[18.10.2.04,9.012,17]dotriaconta-1,19,23,27-tetraenyl]acetate
CID 54612896
ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate
CID 78989273
ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate
CID 97177704
ethyl 3-nitrocyclohexane-1-carboxylate
CID 121272582

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-17-nitro-15-bicyclo[11.4.1]octadec-15-enyl]acetate?
The IUPAC name of ethyl 2-[(1S)-17-nitro-15-bicyclo[11.4.1]octadec-15-enyl]acetate (CID 118213957) is ethyl 2-[(1S)-17-nitro-15-bicyclo[11.4.1]octadec-15-enyl]acetate.
What is the SMILES notation for ethyl 2-[(1S)-17-nitro-15-bicyclo[11.4.1]octadec-15-enyl]acetate?
The canonical SMILES for ethyl 2-[(1S)-17-nitro-15-bicyclo[11.4.1]octadec-15-enyl]acetate is CCOC(=O)CC1=CC([N+](=O)[O-])[C@H]2CCCCCCCCCCCC(C1)C2.
What is the InChIKey of ethyl 2-[(1S)-17-nitro-15-bicyclo[11.4.1]octadec-15-enyl]acetate?
The InChIKey is DYVPVGCNTJXMAF-CKHPTIKVSA-N. The full InChI is InChI=1S/C22H37NO4/c1-2-27-22(24)17-19-14-18-12-10-8-6-4-3-5-7-9-11-13-20(15-18)21(16-19)23(25)26/h16,18,20-21H,2-15,17H2,1H3/t18?,20-,21?/m0/s1.
What are the key properties of ethyl 2-[(1S)-17-nitro-15-bicyclo[11.4.1]octadec-15-enyl]acetate?
ethyl 2-[(1S)-17-nitro-15-bicyclo[11.4.1]octadec-15-enyl]acetate has a molecular weight of 379.54 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-17-nitro-15-bicyclo[11.4.1]octadec-15-enyl]acetate is sourced from PubChem (CID 118213957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).