methyl 13-(3-methoxyphenyl)-4,11-dioxotrideca-5,7,9-trienoate

C21H24O5 — CID 173413536

IUPACmethyl 13-(3-methoxyphenyl)-4,11-dioxotrideca-5,7,9-trienoate
SMILESCOC(=O)CCC(=O)C=CC=CC=CC(=O)CCc1cccc(OC)c1
InChIInChI=1S/C21H24O5/c1-25-20-11-7-8-17(16-20)12-13-18(22)9-5-3-4-6-10-19(23)14-15-21(24)26-2/h3-11,16H,12-15H2,1-2H3
InChIKeyVJAWYABINLMGSU-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.39
Rot. Bonds11

About methyl 13-(3-methoxyphenyl)-4,11-dioxotrideca-5,7,9-trienoate

methyl 13-(3-methoxyphenyl)-4,11-dioxotrideca-5,7,9-trienoate (PubChem CID 173413536) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl 13-(3-methoxyphenyl)-4,11-dioxotrideca-5,7,9-trienoate.

Molecular Properties

Compound Namemethyl 13-(3-methoxyphenyl)-4,11-dioxotrideca-5,7,9-trienoate
PubChem CID173413536
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Namemethyl 13-(3-methoxyphenyl)-4,11-dioxotrideca-5,7,9-trienoate
SMILESCOC(=O)CCC(=O)C=CC=CC=CC(=O)CCc1cccc(OC)c1
InChIInChI=1S/C21H24O5/c1-25-20-11-7-8-17(16-20)12-13-18(22)9-5-3-4-6-10-19(23)14-15-21(24)26-2/h3-11,16H,12-15H2,1-2H3
InChIKeyVJAWYABINLMGSU-UHFFFAOYSA-N
XLogP3.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 13-(3-methoxyphenyl)-4,11-dioxotrideca-5,7,9-trienoate?
The IUPAC name of methyl 13-(3-methoxyphenyl)-4,11-dioxotrideca-5,7,9-trienoate (CID 173413536) is methyl 13-(3-methoxyphenyl)-4,11-dioxotrideca-5,7,9-trienoate.
What is the SMILES notation for methyl 13-(3-methoxyphenyl)-4,11-dioxotrideca-5,7,9-trienoate?
The canonical SMILES for methyl 13-(3-methoxyphenyl)-4,11-dioxotrideca-5,7,9-trienoate is COC(=O)CCC(=O)C=CC=CC=CC(=O)CCc1cccc(OC)c1.
What is the InChIKey of methyl 13-(3-methoxyphenyl)-4,11-dioxotrideca-5,7,9-trienoate?
The InChIKey is VJAWYABINLMGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-25-20-11-7-8-17(16-20)12-13-18(22)9-5-3-4-6-10-19(23)14-15-21(24)26-2/h3-11,16H,12-15H2,1-2H3.
What are the key properties of methyl 13-(3-methoxyphenyl)-4,11-dioxotrideca-5,7,9-trienoate?
methyl 13-(3-methoxyphenyl)-4,11-dioxotrideca-5,7,9-trienoate has a molecular weight of 356.42 g/mol, XLogP of 3.39, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-(3-methoxyphenyl)-4,11-dioxotrideca-5,7,9-trienoate is sourced from PubChem (CID 173413536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).