methyl (E)-9-(2-methoxyphenyl)-6-methyl-2-oxonon-6-enoate

C18H24O4 — CID 46909592

IUPACmethyl (E)-9-(2-methoxyphenyl)-6-methyl-2-oxonon-6-enoate
SMILESCOC(=O)C(=O)CCC/C(C)=C/CCc1ccccc1OC
InChIInChI=1S/C18H24O4/c1-14(9-7-12-16(19)18(20)22-3)8-6-11-15-10-4-5-13-17(15)21-2/h4-5,8,10,13H,6-7,9,11-12H2,1-3H3/b14-8+
InChIKeyAELFJMMWBYVPPB-RIYZIHGNSA-N
MW304.39 g/mol
LogP3.49
Rot. Bonds9

About methyl (E)-9-(2-methoxyphenyl)-6-methyl-2-oxonon-6-enoate

methyl (E)-9-(2-methoxyphenyl)-6-methyl-2-oxonon-6-enoate (PubChem CID 46909592) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl (E)-9-(2-methoxyphenyl)-6-methyl-2-oxonon-6-enoate.

Molecular Properties

Compound Namemethyl (E)-9-(2-methoxyphenyl)-6-methyl-2-oxonon-6-enoate
PubChem CID46909592
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namemethyl (E)-9-(2-methoxyphenyl)-6-methyl-2-oxonon-6-enoate
SMILESCOC(=O)C(=O)CCC/C(C)=C/CCc1ccccc1OC
InChIInChI=1S/C18H24O4/c1-14(9-7-12-16(19)18(20)22-3)8-6-11-15-10-4-5-13-17(15)21-2/h4-5,8,10,13H,6-7,9,11-12H2,1-3H3/b14-8+
InChIKeyAELFJMMWBYVPPB-RIYZIHGNSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-(2-methoxyphenyl)-4-methylpentan-3-one
CID 58133956
5-(2-methoxyphenyl)-4-methyl-N-propylpent-3-en-1-amine
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CID 18370164

Frequently Asked Questions

What is the IUPAC name of methyl (E)-9-(2-methoxyphenyl)-6-methyl-2-oxonon-6-enoate?
The IUPAC name of methyl (E)-9-(2-methoxyphenyl)-6-methyl-2-oxonon-6-enoate (CID 46909592) is methyl (E)-9-(2-methoxyphenyl)-6-methyl-2-oxonon-6-enoate.
What is the SMILES notation for methyl (E)-9-(2-methoxyphenyl)-6-methyl-2-oxonon-6-enoate?
The canonical SMILES for methyl (E)-9-(2-methoxyphenyl)-6-methyl-2-oxonon-6-enoate is COC(=O)C(=O)CCC/C(C)=C/CCc1ccccc1OC.
What is the InChIKey of methyl (E)-9-(2-methoxyphenyl)-6-methyl-2-oxonon-6-enoate?
The InChIKey is AELFJMMWBYVPPB-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H24O4/c1-14(9-7-12-16(19)18(20)22-3)8-6-11-15-10-4-5-13-17(15)21-2/h4-5,8,10,13H,6-7,9,11-12H2,1-3H3/b14-8+.
What are the key properties of methyl (E)-9-(2-methoxyphenyl)-6-methyl-2-oxonon-6-enoate?
methyl (E)-9-(2-methoxyphenyl)-6-methyl-2-oxonon-6-enoate has a molecular weight of 304.39 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-9-(2-methoxyphenyl)-6-methyl-2-oxonon-6-enoate is sourced from PubChem (CID 46909592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).