methyl 2-(2-ethylbutanoyl)benzoate

C14H18O3 — CID 146010995

IUPACmethyl 2-(2-ethylbutanoyl)benzoate
SMILESCCC(CC)C(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C14H18O3/c1-4-10(5-2)13(15)11-8-6-7-9-12(11)14(16)17-3/h6-10H,4-5H2,1-3H3
InChIKeyCWDNTMIRQRAHTB-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.09
Rot. Bonds5

About methyl 2-(2-ethylbutanoyl)benzoate

methyl 2-(2-ethylbutanoyl)benzoate (PubChem CID 146010995) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl 2-(2-ethylbutanoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-ethylbutanoyl)benzoate
PubChem CID146010995
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl 2-(2-ethylbutanoyl)benzoate
SMILESCCC(CC)C(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C14H18O3/c1-4-10(5-2)13(15)11-8-6-7-9-12(11)14(16)17-3/h6-10H,4-5H2,1-3H3
InChIKeyCWDNTMIRQRAHTB-UHFFFAOYSA-N
XLogP3.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
methyl 4-(2-ethylbutanoyl)-3-methylbenzoate
CID 146011231
methyl 2-(2-nitro-2-phenylacetyl)benzoate
CID 4081045
methyl 2-butanoyloxybenzoate
CID 836876
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6424485
2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one
CID 115792771
methyl 2-(2-ethylhexanoylamino)benzoate
CID 4589929
ethane;methyl 2-methoxybenzoate
CID 178037044
methyl 2-sulfanylbenzoate;sulfuryl dichloride
CID 87177187

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethylbutanoyl)benzoate?
The IUPAC name of methyl 2-(2-ethylbutanoyl)benzoate (CID 146010995) is methyl 2-(2-ethylbutanoyl)benzoate.
What is the SMILES notation for methyl 2-(2-ethylbutanoyl)benzoate?
The canonical SMILES for methyl 2-(2-ethylbutanoyl)benzoate is CCC(CC)C(=O)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(2-ethylbutanoyl)benzoate?
The InChIKey is CWDNTMIRQRAHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-10(5-2)13(15)11-8-6-7-9-12(11)14(16)17-3/h6-10H,4-5H2,1-3H3.
What are the key properties of methyl 2-(2-ethylbutanoyl)benzoate?
methyl 2-(2-ethylbutanoyl)benzoate has a molecular weight of 234.29 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethylbutanoyl)benzoate is sourced from PubChem (CID 146010995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).