ethyl 4-(4-butan-2-yloxyphenyl)-3-methyl-2,4-dioxobutanoate

C17H22O5 — CID 54803727

IUPACethyl 4-(4-butan-2-yloxyphenyl)-3-methyl-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)C(C)C(=O)c1ccc(OC(C)CC)cc1
InChIInChI=1S/C17H22O5/c1-5-11(3)22-14-9-7-13(8-10-14)15(18)12(4)16(19)17(20)21-6-2/h7-12H,5-6H2,1-4H3
InChIKeyJDCUPKAYFNHNPV-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.81
Rot. Bonds8

About ethyl 4-(4-butan-2-yloxyphenyl)-3-methyl-2,4-dioxobutanoate

ethyl 4-(4-butan-2-yloxyphenyl)-3-methyl-2,4-dioxobutanoate (PubChem CID 54803727) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl 4-(4-butan-2-yloxyphenyl)-3-methyl-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-butan-2-yloxyphenyl)-3-methyl-2,4-dioxobutanoate
PubChem CID54803727
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Nameethyl 4-(4-butan-2-yloxyphenyl)-3-methyl-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)C(C)C(=O)c1ccc(OC(C)CC)cc1
InChIInChI=1S/C17H22O5/c1-5-11(3)22-14-9-7-13(8-10-14)15(18)12(4)16(19)17(20)21-6-2/h7-12H,5-6H2,1-4H3
InChIKeyJDCUPKAYFNHNPV-UHFFFAOYSA-N
XLogP2.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.81
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 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate
CID 54803380
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
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
4-butan-2-yloxybenzoic acid
CID 5132695
ethyl (4Z)-4-hydroxyimino-4-(4-methoxyphenyl)-3-methyl-2-oxobutanoate
CID 87433739
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
4-[(2R)-butan-2-yl]oxy-N'-hydroxybenzenecarboximidamide
CID 156537629
3-(4-butan-2-yloxyphenyl)but-2-enoic acid
CID 151273167
ethyl 3-[(2R)-butan-2-yl]oxybenzoate
CID 139830028
4-butan-2-yloxyaniline
CID 13097722

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-butan-2-yloxyphenyl)-3-methyl-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-(4-butan-2-yloxyphenyl)-3-methyl-2,4-dioxobutanoate (CID 54803727) is ethyl 4-(4-butan-2-yloxyphenyl)-3-methyl-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-(4-butan-2-yloxyphenyl)-3-methyl-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-(4-butan-2-yloxyphenyl)-3-methyl-2,4-dioxobutanoate is CCOC(=O)C(=O)C(C)C(=O)c1ccc(OC(C)CC)cc1.
What is the InChIKey of ethyl 4-(4-butan-2-yloxyphenyl)-3-methyl-2,4-dioxobutanoate?
The InChIKey is JDCUPKAYFNHNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-5-11(3)22-14-9-7-13(8-10-14)15(18)12(4)16(19)17(20)21-6-2/h7-12H,5-6H2,1-4H3.
What are the key properties of ethyl 4-(4-butan-2-yloxyphenyl)-3-methyl-2,4-dioxobutanoate?
ethyl 4-(4-butan-2-yloxyphenyl)-3-methyl-2,4-dioxobutanoate has a molecular weight of 306.36 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-butan-2-yloxyphenyl)-3-methyl-2,4-dioxobutanoate is sourced from PubChem (CID 54803727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).