ethyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate

C22H32O4 — CID 101018412

IUPACethyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate
SMILESCCOC(=O)CC(=O)CC/C(C)=C/CCc1cccc(C(C)C)c1OC
InChIInChI=1S/C22H32O4/c1-6-26-21(24)15-19(23)14-13-17(4)9-7-10-18-11-8-12-20(16(2)3)22(18)25-5/h8-9,11-12,16H,6-7,10,13-15H2,1-5H3/b17-9+
InChIKeyBZHWQSNANHZLGV-RQZCQDPDSA-N
MW360.49 g/mol
LogP5.00
Rot. Bonds11

About ethyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate

ethyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate (PubChem CID 101018412) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is ethyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate.

Molecular Properties

Compound Nameethyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate
PubChem CID101018412
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Nameethyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate
SMILESCCOC(=O)CC(=O)CC/C(C)=C/CCc1cccc(C(C)C)c1OC
InChIInChI=1S/C22H32O4/c1-6-26-21(24)15-19(23)14-13-17(4)9-7-10-18-11-8-12-20(16(2)3)22(18)25-5/h8-9,11-12,16H,6-7,10,13-15H2,1-5H3/b17-9+
InChIKeyBZHWQSNANHZLGV-RQZCQDPDSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate
CID 10736369
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate
CID 101126341
(7E)-10-(2-methoxy-3-propan-2-ylphenyl)-7-methyldeca-1,7-dien-3-ol
CID 138978789
ethyl (E)-6-methyl-3-oxooct-6-enoate
CID 10798015
ethyl (6Z)-7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 11086708
ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
CID 10969697
ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 54120364
ethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate
CID 134632476
ethyl 5-(2-bromophenyl)-3-oxopentanoate
CID 66856925
ethyl 4-[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
CID 67397305
ethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
CID 118909709
ethyl 3-(2,3-dimethoxyphenyl)-3-(propylamino)propanoate
CID 65235512

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate?
The IUPAC name of ethyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate (CID 101018412) is ethyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate.
What is the SMILES notation for ethyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate?
The canonical SMILES for ethyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate is CCOC(=O)CC(=O)CC/C(C)=C/CCc1cccc(C(C)C)c1OC.
What is the InChIKey of ethyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate?
The InChIKey is BZHWQSNANHZLGV-RQZCQDPDSA-N. The full InChI is InChI=1S/C22H32O4/c1-6-26-21(24)15-19(23)14-13-17(4)9-7-10-18-11-8-12-20(16(2)3)22(18)25-5/h8-9,11-12,16H,6-7,10,13-15H2,1-5H3/b17-9+.
What are the key properties of ethyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate?
ethyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate has a molecular weight of 360.49 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate is sourced from PubChem (CID 101018412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).