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

C21H30O4 — CID 10736369

IUPACmethyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate
SMILESCOC(=O)CC(=O)CC/C(C)=C/CCc1cccc(C(C)C)c1OC
InChIInChI=1S/C21H30O4/c1-15(2)19-11-7-10-17(21(19)25-5)9-6-8-16(3)12-13-18(22)14-20(23)24-4/h7-8,10-11,15H,6,9,12-14H2,1-5H3/b16-8+
InChIKeyQUBHLQJHKDBKGK-LZYBPNLTSA-N
MW346.47 g/mol
LogP4.61
Rot. Bonds10

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

methyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate (PubChem CID 10736369) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate.

Molecular Properties

Compound Namemethyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate
PubChem CID10736369
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namemethyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate
SMILESCOC(=O)CC(=O)CC/C(C)=C/CCc1cccc(C(C)C)c1OC
InChIInChI=1S/C21H30O4/c1-15(2)19-11-7-10-17(21(19)25-5)9-6-8-16(3)12-13-18(22)14-20(23)24-4/h7-8,10-11,15H,6,9,12-14H2,1-5H3/b16-8+
InChIKeyQUBHLQJHKDBKGK-LZYBPNLTSA-N
XLogP4.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.61
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

ethyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate
CID 101018412
[(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
methyl (E)-7-(2,3-dimethoxyphenyl)hept-4-enoate
CID 11265908
1-[2-methoxy-3,6-di(propan-2-yl)phenyl]propan-2-one
CID 117374493
(2-methoxy-3-propan-2-ylphenyl)methanesulfonyl chloride
CID 84710902
methyl (E)-9-(2-methoxyphenyl)-6-methyl-2-oxonon-6-enoate
CID 46909592
methyl 2-[2-(aminomethyl)-3-propan-2-ylphenyl]acetate
CID 174486187
methyl 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoate
CID 82552820
1-(3-ethyl-2-methoxyphenyl)ethanol
CID 84657475
2-methoxy-1-[(E)-1-methoxy-4-methylhex-3-enyl]-3-propan-2-ylbenzene
CID 122380229
methyl 5-(2-methoxy-5-propan-2-ylphenyl)-3-oxopentanoate
CID 54410073

Frequently Asked Questions

What is the IUPAC name of methyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate?
The IUPAC name of methyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate (CID 10736369) is methyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate.
What is the SMILES notation for methyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate?
The canonical SMILES for methyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate is COC(=O)CC(=O)CC/C(C)=C/CCc1cccc(C(C)C)c1OC.
What is the InChIKey of methyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate?
The InChIKey is QUBHLQJHKDBKGK-LZYBPNLTSA-N. The full InChI is InChI=1S/C21H30O4/c1-15(2)19-11-7-10-17(21(19)25-5)9-6-8-16(3)12-13-18(22)14-20(23)24-4/h7-8,10-11,15H,6,9,12-14H2,1-5H3/b16-8+.
What are the key properties of methyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate?
methyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate has a molecular weight of 346.47 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate is sourced from PubChem (CID 10736369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).