ethane;4-ethyl-3-methylbenzoic acid

C16H30O2 — CID 144686494

IUPACethane;4-ethyl-3-methylbenzoic acid
SMILESCC.CC.CC.CCc1ccc(C(=O)O)cc1C
InChIInChI=1S/C10H12O2.3C2H6/c1-3-8-4-5-9(10(11)12)6-7(8)2;3*1-2/h4-6H,3H2,1-2H3,(H,11,12);3*1-2H3
InChIKeyMKUINZBPLZIIDL-UHFFFAOYSA-N
MW254.41 g/mol
LogP5.33
Rot. Bonds2

About ethane;4-ethyl-3-methylbenzoic acid

ethane;4-ethyl-3-methylbenzoic acid (PubChem CID 144686494) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is ethane;4-ethyl-3-methylbenzoic acid.

Molecular Properties

Compound Nameethane;4-ethyl-3-methylbenzoic acid
PubChem CID144686494
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Nameethane;4-ethyl-3-methylbenzoic acid
SMILESCC.CC.CC.CCc1ccc(C(=O)O)cc1C
InChIInChI=1S/C10H12O2.3C2H6/c1-3-8-4-5-9(10(11)12)6-7(8)2;3*1-2/h4-6H,3H2,1-2H3,(H,11,12);3*1-2H3
InChIKeyMKUINZBPLZIIDL-UHFFFAOYSA-N
XLogP5.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.41
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze ethane;4-ethyl-3-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
3-methyl-4-(methylaminomethyl)benzoic acid
CID 117219353
3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid
CID 91883693
4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid
CID 114485386
3-ethyl-4-hydroxybenzoic acid;4-hydroxy-3-methylbenzoic acid
CID 70424443
4-ethyl-N,N,3-trimethylbenzamide
CID 150723672
4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid
CID 163975260
4-[(2R)-2-aminopropyl]-3-methylbenzoic acid
CID 91048329
4-[(4-ethylphenoxy)methyl]-3-methylbenzoic acid
CID 114485685
4-ethyl-3-sulfanylbenzoic acid
CID 91874390
4-(butan-2-yloxymethyl)-3-methylbenzoic acid
CID 114485753
3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 154014889

Frequently Asked Questions

What is the IUPAC name of ethane;4-ethyl-3-methylbenzoic acid?
The IUPAC name of ethane;4-ethyl-3-methylbenzoic acid (CID 144686494) is ethane;4-ethyl-3-methylbenzoic acid.
What is the SMILES notation for ethane;4-ethyl-3-methylbenzoic acid?
The canonical SMILES for ethane;4-ethyl-3-methylbenzoic acid is CC.CC.CC.CCc1ccc(C(=O)O)cc1C.
What is the InChIKey of ethane;4-ethyl-3-methylbenzoic acid?
The InChIKey is MKUINZBPLZIIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.3C2H6/c1-3-8-4-5-9(10(11)12)6-7(8)2;3*1-2/h4-6H,3H2,1-2H3,(H,11,12);3*1-2H3.
What are the key properties of ethane;4-ethyl-3-methylbenzoic acid?
ethane;4-ethyl-3-methylbenzoic acid has a molecular weight of 254.41 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethyl-3-methylbenzoic acid is sourced from PubChem (CID 144686494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).