ethyl 3-methyl-4-[4-(3-methylbutoxy)phenyl]-2,4-dioxobutanoate

C18H24O5 — CID 54803726

IUPACethyl 3-methyl-4-[4-(3-methylbutoxy)phenyl]-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)C(C)C(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C18H24O5/c1-5-22-18(21)17(20)13(4)16(19)14-6-8-15(9-7-14)23-11-10-12(2)3/h6-9,12-13H,5,10-11H2,1-4H3
InChIKeyPUNUHLDPLJTTPA-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.06
Rot. Bonds9

About ethyl 3-methyl-4-[4-(3-methylbutoxy)phenyl]-2,4-dioxobutanoate

ethyl 3-methyl-4-[4-(3-methylbutoxy)phenyl]-2,4-dioxobutanoate (PubChem CID 54803726) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 3-methyl-4-[4-(3-methylbutoxy)phenyl]-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[4-(3-methylbutoxy)phenyl]-2,4-dioxobutanoate
PubChem CID54803726
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Nameethyl 3-methyl-4-[4-(3-methylbutoxy)phenyl]-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)C(C)C(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C18H24O5/c1-5-22-18(21)17(20)13(4)16(19)14-6-8-15(9-7-14)23-11-10-12(2)3/h6-9,12-13H,5,10-11H2,1-4H3
InChIKeyPUNUHLDPLJTTPA-UHFFFAOYSA-N
XLogP3.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.06
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-methylphenyl)-2,4-dioxobutanoate
CID 102581274
ethyl 4-(4-butan-2-yloxyphenyl)-3-methyl-2,4-dioxobutanoate
CID 54803727
CID 69196430
CID 69196430
ethyl 2-[[4-(3-methylbutoxy)benzoyl]amino]acetate
CID 4948251
ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate
CID 98044853
ethyl 4-[4-(4-methylpentoxy)phenyl]benzoate
CID 139312454
4-butoxy-N'-[4-(3-methylbutoxy)benzoyl]benzohydrazide
CID 4936465
N-(1-aminopropan-2-yl)-N-methyl-4-(3-methylbutoxy)benzamide
CID 119583468
ethyl (4Z)-4-hydroxyimino-4-(4-methoxyphenyl)-3-methyl-2-oxobutanoate
CID 87433739
3-methylbutyl 2-(4-ethoxyphenoxy)acetate
CID 78832256
N'-(4-fluorobenzoyl)-4-(3-methylbutoxy)benzohydrazide
CID 4927856

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[4-(3-methylbutoxy)phenyl]-2,4-dioxobutanoate?
The IUPAC name of ethyl 3-methyl-4-[4-(3-methylbutoxy)phenyl]-2,4-dioxobutanoate (CID 54803726) is ethyl 3-methyl-4-[4-(3-methylbutoxy)phenyl]-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 3-methyl-4-[4-(3-methylbutoxy)phenyl]-2,4-dioxobutanoate?
The canonical SMILES for ethyl 3-methyl-4-[4-(3-methylbutoxy)phenyl]-2,4-dioxobutanoate is CCOC(=O)C(=O)C(C)C(=O)c1ccc(OCCC(C)C)cc1.
What is the InChIKey of ethyl 3-methyl-4-[4-(3-methylbutoxy)phenyl]-2,4-dioxobutanoate?
The InChIKey is PUNUHLDPLJTTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-5-22-18(21)17(20)13(4)16(19)14-6-8-15(9-7-14)23-11-10-12(2)3/h6-9,12-13H,5,10-11H2,1-4H3.
What are the key properties of ethyl 3-methyl-4-[4-(3-methylbutoxy)phenyl]-2,4-dioxobutanoate?
ethyl 3-methyl-4-[4-(3-methylbutoxy)phenyl]-2,4-dioxobutanoate has a molecular weight of 320.39 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[4-(3-methylbutoxy)phenyl]-2,4-dioxobutanoate is sourced from PubChem (CID 54803726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).