2,3-diethyl-5-methylbenzoic acid;ethane

C14H22O2 — CID 177056808

IUPAC2,3-diethyl-5-methylbenzoic acid;ethane
SMILESCC.CCc1cc(C)cc(C(=O)O)c1CC
InChIInChI=1S/C12H16O2.C2H6/c1-4-9-6-8(3)7-11(12(13)14)10(9)5-2;1-2/h6-7H,4-5H2,1-3H3,(H,13,14);1-2H3
InChIKeyDMXUTHYKWXMRSI-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.84
Rot. Bonds3

About 2,3-diethyl-5-methylbenzoic acid;ethane

2,3-diethyl-5-methylbenzoic acid;ethane (PubChem CID 177056808) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2,3-diethyl-5-methylbenzoic acid;ethane.

Molecular Properties

Compound Name2,3-diethyl-5-methylbenzoic acid;ethane
PubChem CID177056808
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2,3-diethyl-5-methylbenzoic acid;ethane
SMILESCC.CCc1cc(C)cc(C(=O)O)c1CC
InChIInChI=1S/C12H16O2.C2H6/c1-4-9-6-8(3)7-11(12(13)14)10(9)5-2;1-2/h6-7H,4-5H2,1-3H3,(H,13,14);1-2H3
InChIKeyDMXUTHYKWXMRSI-UHFFFAOYSA-N
XLogP3.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(bromomethyl)-3,5-dimethylbenzoic acid
CID 171024686
2-ethyl-4-methylbenzoic acid
CID 19886963
2-[(2,6-diethyl-4-methylphenyl)methyl]propanedioic acid
CID 172698886
2-(bromomethyl)-1,3-diethyl-5-methylbenzene
CID 66954706
4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid
CID 172833570
ethane;5-ethyl-2,4-dimethylbenzoic acid
CID 142198563
3,5-diethyl-4-methylphthalic acid
CID 87702894
2-ethyl-5-(2-phenylethyl)benzene-1,3-dicarboxylic acid
CID 175316956
3-ethyl-2,4,5-trimethylbenzoic acid
CID 175228961
ethane;3-hydroxy-2,5-dimethylbenzoic acid
CID 142823767
1,3-diethyl-5-methylindole-7-carboxylic acid
CID 83946021
3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid
CID 130981030

Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-5-methylbenzoic acid;ethane?
The IUPAC name of 2,3-diethyl-5-methylbenzoic acid;ethane (CID 177056808) is 2,3-diethyl-5-methylbenzoic acid;ethane.
What is the SMILES notation for 2,3-diethyl-5-methylbenzoic acid;ethane?
The canonical SMILES for 2,3-diethyl-5-methylbenzoic acid;ethane is CC.CCc1cc(C)cc(C(=O)O)c1CC.
What is the InChIKey of 2,3-diethyl-5-methylbenzoic acid;ethane?
The InChIKey is DMXUTHYKWXMRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C2H6/c1-4-9-6-8(3)7-11(12(13)14)10(9)5-2;1-2/h6-7H,4-5H2,1-3H3,(H,13,14);1-2H3.
What are the key properties of 2,3-diethyl-5-methylbenzoic acid;ethane?
2,3-diethyl-5-methylbenzoic acid;ethane has a molecular weight of 222.33 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-5-methylbenzoic acid;ethane is sourced from PubChem (CID 177056808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).