ethyl 5-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-oxopentanoate

C20H22O3 — CID 137397198

IUPACethyl 5-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)Cc1ccc(C2=CCC=CC=C2)cc1
InChIInChI=1S/C20H22O3/c1-2-23-20(22)14-13-19(21)15-16-9-11-18(12-10-16)17-7-5-3-4-6-8-17/h3-5,7-12H,2,6,13-15H2,1H3
InChIKeyDDLBKQAZAJMHSN-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.04
Rot. Bonds7

About ethyl 5-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-oxopentanoate

ethyl 5-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-oxopentanoate (PubChem CID 137397198) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is ethyl 5-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-oxopentanoate
PubChem CID137397198
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Nameethyl 5-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)Cc1ccc(C2=CCC=CC=C2)cc1
InChIInChI=1S/C20H22O3/c1-2-23-20(22)14-13-19(21)15-16-9-11-18(12-10-16)17-7-5-3-4-6-8-17/h3-5,7-12H,2,6,13-15H2,1H3
InChIKeyDDLBKQAZAJMHSN-UHFFFAOYSA-N
XLogP4.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-(4-ethylphenyl)cyclohepta-1,4,6-triene-1-carboxylate
CID 143394539
ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate
CID 63901312
ethyl 2-cyclohepta-1,4,6-trien-1-ylsulfonylacetate
CID 123545492
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
ethyl 4-cycloheptylidene-5-(4-methylphenyl)pentanoate
CID 10380946
ethyl 4-oxo-5-(2,4,5-trimethylphenyl)pentanoate
CID 64990371
ethyl 6-(2-methylphenyl)-4-oxohexanoate
CID 63900705
ethyl 5-(2-hydroxy-5-methylphenyl)-4-oxopentanoate
CID 158022977
methyl 4-oxo-5-(4-propylphenyl)pentanoate
CID 63900279
ethyl 2-(4-trimethylsilylphenyl)acetate
CID 125466611
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 10867928

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-oxopentanoate?
The IUPAC name of ethyl 5-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-oxopentanoate (CID 137397198) is ethyl 5-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-oxopentanoate.
What is the SMILES notation for ethyl 5-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-oxopentanoate?
The canonical SMILES for ethyl 5-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-oxopentanoate is CCOC(=O)CCC(=O)Cc1ccc(C2=CCC=CC=C2)cc1.
What is the InChIKey of ethyl 5-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-oxopentanoate?
The InChIKey is DDLBKQAZAJMHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-2-23-20(22)14-13-19(21)15-16-9-11-18(12-10-16)17-7-5-3-4-6-8-17/h3-5,7-12H,2,6,13-15H2,1H3.
What are the key properties of ethyl 5-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-oxopentanoate?
ethyl 5-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-oxopentanoate has a molecular weight of 310.39 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-oxopentanoate is sourced from PubChem (CID 137397198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).