3-oxobutanoyl 2-[(2-methoxyphenyl)methyl]-2,3-dimethylbutanoate

C18H24O5 — CID 174743213

IUPAC3-oxobutanoyl 2-[(2-methoxyphenyl)methyl]-2,3-dimethylbutanoate
SMILESCOc1ccccc1CC(C)(C(=O)OC(=O)CC(C)=O)C(C)C
InChIInChI=1S/C18H24O5/c1-12(2)18(4,17(21)23-16(20)10-13(3)19)11-14-8-6-7-9-15(14)22-5/h6-9,12H,10-11H2,1-5H3
InChIKeyXLSNFJTYEAXLTJ-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.95
Rot. Bonds7

About 3-oxobutanoyl 2-[(2-methoxyphenyl)methyl]-2,3-dimethylbutanoate

3-oxobutanoyl 2-[(2-methoxyphenyl)methyl]-2,3-dimethylbutanoate (PubChem CID 174743213) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-oxobutanoyl 2-[(2-methoxyphenyl)methyl]-2,3-dimethylbutanoate.

Molecular Properties

Compound Name3-oxobutanoyl 2-[(2-methoxyphenyl)methyl]-2,3-dimethylbutanoate
PubChem CID174743213
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name3-oxobutanoyl 2-[(2-methoxyphenyl)methyl]-2,3-dimethylbutanoate
SMILESCOc1ccccc1CC(C)(C(=O)OC(=O)CC(C)=O)C(C)C
InChIInChI=1S/C18H24O5/c1-12(2)18(4,17(21)23-16(20)10-13(3)19)11-14-8-6-7-9-15(14)22-5/h6-9,12H,10-11H2,1-5H3
InChIKeyXLSNFJTYEAXLTJ-UHFFFAOYSA-N
XLogP2.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-methoxyphenyl)propan-2-yl]-3-oxobutanamide
CID 54867173
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
(2S)-2-chloro-N-[(2-methoxyphenyl)methyl]propanamide
CID 9291152
butan-2-yl 2-(2-methoxyphenyl)acetate
CID 177225373
methyl 2-[(2-methoxyphenyl)methyl-methylamino]-2-methylpropanoate
CID 115128504
N-[2-(ethylamino)ethyl]-3-(2-methoxyphenyl)-2,2-dimethylpropanamide
CID 119506968
ethyl 4-(2-methoxyphenyl)-3-methyl-3-(methylamino)butanoate
CID 65237014
4-(2-methoxyphenyl)-3-methyl-3-(methylamino)butanamide
CID 65236981
2-[(2-methoxyphenyl)methyl]-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 83151448
2-formamido-3-(2-methoxyphenyl)-2-methylpropanoic acid
CID 63688568
2-amino-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylacetamide;hydrochloride
CID 119319100
N-acetyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 91715642

Frequently Asked Questions

What is the IUPAC name of 3-oxobutanoyl 2-[(2-methoxyphenyl)methyl]-2,3-dimethylbutanoate?
The IUPAC name of 3-oxobutanoyl 2-[(2-methoxyphenyl)methyl]-2,3-dimethylbutanoate (CID 174743213) is 3-oxobutanoyl 2-[(2-methoxyphenyl)methyl]-2,3-dimethylbutanoate.
What is the SMILES notation for 3-oxobutanoyl 2-[(2-methoxyphenyl)methyl]-2,3-dimethylbutanoate?
The canonical SMILES for 3-oxobutanoyl 2-[(2-methoxyphenyl)methyl]-2,3-dimethylbutanoate is COc1ccccc1CC(C)(C(=O)OC(=O)CC(C)=O)C(C)C.
What is the InChIKey of 3-oxobutanoyl 2-[(2-methoxyphenyl)methyl]-2,3-dimethylbutanoate?
The InChIKey is XLSNFJTYEAXLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-12(2)18(4,17(21)23-16(20)10-13(3)19)11-14-8-6-7-9-15(14)22-5/h6-9,12H,10-11H2,1-5H3.
What are the key properties of 3-oxobutanoyl 2-[(2-methoxyphenyl)methyl]-2,3-dimethylbutanoate?
3-oxobutanoyl 2-[(2-methoxyphenyl)methyl]-2,3-dimethylbutanoate has a molecular weight of 320.39 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutanoyl 2-[(2-methoxyphenyl)methyl]-2,3-dimethylbutanoate is sourced from PubChem (CID 174743213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).