ethyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate

C14H16O5 — CID 54803380

IUPACethyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)C(C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H16O5/c1-4-19-14(17)13(16)9(2)12(15)10-5-7-11(18-3)8-6-10/h5-9H,4H2,1-3H3
InChIKeyXOZGQBXCEWCEMV-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.65
Rot. Bonds6

About ethyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate

ethyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate (PubChem CID 54803380) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate
PubChem CID54803380
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Nameethyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)C(C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H16O5/c1-4-19-14(17)13(16)9(2)12(15)10-5-7-11(18-3)8-6-10/h5-9H,4H2,1-3H3
InChIKeyXOZGQBXCEWCEMV-UHFFFAOYSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4Z)-4-hydroxyimino-4-(4-methoxyphenyl)-3-methyl-2-oxobutanoate
CID 87433739
ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate
CID 102581274
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
ethyl 4-(4-butan-2-yloxyphenyl)-3-methyl-2,4-dioxobutanoate
CID 54803727
ethyl 3-methyl-4-[4-(3-methylbutoxy)phenyl]-2,4-dioxobutanoate
CID 54803726
CID 69196430
CID 69196430
ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate
CID 98044853
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl (E)-3-(4-methoxyphenyl)-2-methylbut-2-enoate
CID 14981539
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
ethyl 3,3-bis(4-methoxyphenyl)-2-methylprop-2-enoate
CID 19421674

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate (CID 54803380) is ethyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate is CCOC(=O)C(=O)C(C)C(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate?
The InChIKey is XOZGQBXCEWCEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-4-19-14(17)13(16)9(2)12(15)10-5-7-11(18-3)8-6-10/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate?
ethyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate has a molecular weight of 264.28 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate is sourced from PubChem (CID 54803380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).