acetic acid;ethyl 2-ethylbenzoate

C13H18O4 — CID 162337312

IUPACacetic acid;ethyl 2-ethylbenzoate
SMILESCC(=O)O.CCOC(=O)c1ccccc1CC
InChIInChI=1S/C11H14O2.C2H4O2/c1-3-9-7-5-6-8-10(9)11(12)13-4-2;1-2(3)4/h5-8H,3-4H2,1-2H3;1H3,(H,3,4)
InChIKeyFEAPEPUGKCLAPK-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.52
Rot. Bonds3

About acetic acid;ethyl 2-ethylbenzoate

acetic acid;ethyl 2-ethylbenzoate (PubChem CID 162337312) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is acetic acid;ethyl 2-ethylbenzoate.

Molecular Properties

Compound Nameacetic acid;ethyl 2-ethylbenzoate
PubChem CID162337312
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameacetic acid;ethyl 2-ethylbenzoate
SMILESCC(=O)O.CCOC(=O)c1ccccc1CC
InChIInChI=1S/C11H14O2.C2H4O2/c1-3-9-7-5-6-8-10(9)11(12)13-4-2;1-2(3)4/h5-8H,3-4H2,1-2H3;1H3,(H,3,4)
InChIKeyFEAPEPUGKCLAPK-UHFFFAOYSA-N
XLogP2.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylbenzoic acid;ethyl 2-methylbenzoate
CID 175978347
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ethyl 2-(phenoxymethyl)benzoate
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diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
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ethyl 2-(2-anilino-2-oxoethyl)benzoate
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CID 118039726
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 2-ethylbenzoate?
The IUPAC name of acetic acid;ethyl 2-ethylbenzoate (CID 162337312) is acetic acid;ethyl 2-ethylbenzoate.
What is the SMILES notation for acetic acid;ethyl 2-ethylbenzoate?
The canonical SMILES for acetic acid;ethyl 2-ethylbenzoate is CC(=O)O.CCOC(=O)c1ccccc1CC.
What is the InChIKey of acetic acid;ethyl 2-ethylbenzoate?
The InChIKey is FEAPEPUGKCLAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C2H4O2/c1-3-9-7-5-6-8-10(9)11(12)13-4-2;1-2(3)4/h5-8H,3-4H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethyl 2-ethylbenzoate?
acetic acid;ethyl 2-ethylbenzoate has a molecular weight of 238.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 2-ethylbenzoate is sourced from PubChem (CID 162337312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).