ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate

C13H18O3 — CID 123299139

IUPACethane;methyl 3-(4-methylphenyl)-2-oxopropanoate
SMILESCC.COC(=O)C(=O)Cc1ccc(C)cc1
InChIInChI=1S/C11H12O3.C2H6/c1-8-3-5-9(6-4-8)7-10(12)11(13)14-2;1-2/h3-6H,7H2,1-2H3;1-2H3
InChIKeyWXOCNKIPWQQAHF-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.31
Rot. Bonds3

About ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate

ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate (PubChem CID 123299139) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate.

Molecular Properties

Compound Nameethane;methyl 3-(4-methylphenyl)-2-oxopropanoate
PubChem CID123299139
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethane;methyl 3-(4-methylphenyl)-2-oxopropanoate
SMILESCC.COC(=O)C(=O)Cc1ccc(C)cc1
InChIInChI=1S/C11H12O3.C2H6/c1-8-3-5-9(6-4-8)7-10(12)11(13)14-2;1-2/h3-6H,7H2,1-2H3;1-2H3
InChIKeyWXOCNKIPWQQAHF-UHFFFAOYSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-chlorophenyl)-2-oxopropanoate
CID 8008517
methyl 3-(3,4-dimethylphenyl)-2-oxopropanoate
CID 18371052
1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate
CID 158061256
1,5-bis(4-methylphenyl)pentane-2,4-dione
CID 158369503
ethane;1-(4-methylphenyl)pentane-2,4-dione
CID 142280927
ethyl 2-imino-4-(4-methylphenyl)-3-oxobutanoate
CID 139336773
methyl 1-[2-(4-methylphenyl)acetyl]cyclopropane-1-carboxylate
CID 147637134
methyl 2-[methyl-[2-(4-methylphenyl)ethyl]amino]-2-oxoacetate
CID 115142592
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911
N-chloro-N-methoxy-2-(4-methylphenyl)acetamide
CID 131845832
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 142729709

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate?
The IUPAC name of ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate (CID 123299139) is ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate.
What is the SMILES notation for ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate?
The canonical SMILES for ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate is CC.COC(=O)C(=O)Cc1ccc(C)cc1.
What is the InChIKey of ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate?
The InChIKey is WXOCNKIPWQQAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.C2H6/c1-8-3-5-9(6-4-8)7-10(12)11(13)14-2;1-2/h3-6H,7H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate?
ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate has a molecular weight of 222.28 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate is sourced from PubChem (CID 123299139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).