2-ethylbenzoic acid;ethyl 2-methylbenzoate

C19H22O4 — CID 175978347

IUPAC2-ethylbenzoic acid;ethyl 2-methylbenzoate
SMILESCCOC(=O)c1ccccc1C.CCc1ccccc1C(=O)O
InChIInChI=1S/C10H12O2.C9H10O2/c1-3-12-10(11)9-7-5-4-6-8(9)2;1-2-7-5-3-4-6-8(7)9(10)11/h4-7H,3H2,1-2H3;3-6H,2H2,1H3,(H,10,11)
InChIKeyDIFRIOFZOYNNHQ-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.12
Rot. Bonds4

About 2-ethylbenzoic acid;ethyl 2-methylbenzoate

2-ethylbenzoic acid;ethyl 2-methylbenzoate (PubChem CID 175978347) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-ethylbenzoic acid;ethyl 2-methylbenzoate.

Molecular Properties

Compound Name2-ethylbenzoic acid;ethyl 2-methylbenzoate
PubChem CID175978347
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name2-ethylbenzoic acid;ethyl 2-methylbenzoate
SMILESCCOC(=O)c1ccccc1C.CCc1ccccc1C(=O)O
InChIInChI=1S/C10H12O2.C9H10O2/c1-3-12-10(11)9-7-5-4-6-8(9)2;1-2-7-5-3-4-6-8(7)9(10)11/h4-7H,3H2,1-2H3;3-6H,2H2,1H3,(H,10,11)
InChIKeyDIFRIOFZOYNNHQ-UHFFFAOYSA-N
XLogP4.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

acetic acid;ethyl 2-ethylbenzoate
CID 162337312
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
2-ethylbenzoic acid;tungsten
CID 23518478
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
ethyl benzoate;phthalic acid
CID 159584831
propyl 2-methylbenzoate
CID 23432654
carbonic acid;ethyl 2-propylbenzoate
CID 174721035
ethyl 3-ethyl-2-hydroxybenzoate
CID 101432634
tridecyl 2-methylbenzoate
CID 530568
ethyl 2-[(2-methylphenyl)methylamino]benzoate
CID 43217386

Frequently Asked Questions

What is the IUPAC name of 2-ethylbenzoic acid;ethyl 2-methylbenzoate?
The IUPAC name of 2-ethylbenzoic acid;ethyl 2-methylbenzoate (CID 175978347) is 2-ethylbenzoic acid;ethyl 2-methylbenzoate.
What is the SMILES notation for 2-ethylbenzoic acid;ethyl 2-methylbenzoate?
The canonical SMILES for 2-ethylbenzoic acid;ethyl 2-methylbenzoate is CCOC(=O)c1ccccc1C.CCc1ccccc1C(=O)O.
What is the InChIKey of 2-ethylbenzoic acid;ethyl 2-methylbenzoate?
The InChIKey is DIFRIOFZOYNNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C9H10O2/c1-3-12-10(11)9-7-5-4-6-8(9)2;1-2-7-5-3-4-6-8(7)9(10)11/h4-7H,3H2,1-2H3;3-6H,2H2,1H3,(H,10,11).
What are the key properties of 2-ethylbenzoic acid;ethyl 2-methylbenzoate?
2-ethylbenzoic acid;ethyl 2-methylbenzoate has a molecular weight of 314.38 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbenzoic acid;ethyl 2-methylbenzoate is sourced from PubChem (CID 175978347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).