4-ethyl-2-(2-methylpropyl)benzene-1,3-dicarboxylic acid

C14H18O4 — CID 154102883

IUPAC4-ethyl-2-(2-methylpropyl)benzene-1,3-dicarboxylic acid
SMILESCCc1ccc(C(=O)O)c(CC(C)C)c1C(=O)O
InChIInChI=1S/C14H18O4/c1-4-9-5-6-10(13(15)16)11(7-8(2)3)12(9)14(17)18/h5-6,8H,4,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyZXORLMIIQXQMPN-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.84
Rot. Bonds5

About 4-ethyl-2-(2-methylpropyl)benzene-1,3-dicarboxylic acid

4-ethyl-2-(2-methylpropyl)benzene-1,3-dicarboxylic acid (PubChem CID 154102883) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-ethyl-2-(2-methylpropyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-(2-methylpropyl)benzene-1,3-dicarboxylic acid
PubChem CID154102883
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name4-ethyl-2-(2-methylpropyl)benzene-1,3-dicarboxylic acid
SMILESCCc1ccc(C(=O)O)c(CC(C)C)c1C(=O)O
InChIInChI=1S/C14H18O4/c1-4-9-5-6-10(13(15)16)11(7-8(2)3)12(9)14(17)18/h5-6,8H,4,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyZXORLMIIQXQMPN-UHFFFAOYSA-N
XLogP2.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylpropyl)-4-undecylphthalic acid
CID 69470722
4-decyl-3-(2-methylpropyl)phthalic acid
CID 69472278
2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid
CID 89482451
2,4-dibutylbenzene-1,3-dicarboxylic acid
CID 23617934
4-ethyl-3-(13-methyltetradecyl)phthalic acid
CID 69475151
2-ethyl-4-methylbenzene-1,3-dicarboxylic acid
CID 150018271
3,4-bis(2-methylpropyl)phthalate
CID 22174396
4-cyclohexyl-3-(2-methylpropyl)phthalic acid
CID 69475317
2-cyclopropyl-4-methyl-3-(2-methylpropyl)benzoic acid
CID 165178848
3,4-diethylphthalic acid;tris(nitric acid)
CID 173079536
3,4-bis(3-methylhexyl)phthalic acid
CID 23514257
3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid
CID 175740531

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-methylpropyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-ethyl-2-(2-methylpropyl)benzene-1,3-dicarboxylic acid (CID 154102883) is 4-ethyl-2-(2-methylpropyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-ethyl-2-(2-methylpropyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-ethyl-2-(2-methylpropyl)benzene-1,3-dicarboxylic acid is CCc1ccc(C(=O)O)c(CC(C)C)c1C(=O)O.
What is the InChIKey of 4-ethyl-2-(2-methylpropyl)benzene-1,3-dicarboxylic acid?
The InChIKey is ZXORLMIIQXQMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-9-5-6-10(13(15)16)11(7-8(2)3)12(9)14(17)18/h5-6,8H,4,7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-ethyl-2-(2-methylpropyl)benzene-1,3-dicarboxylic acid?
4-ethyl-2-(2-methylpropyl)benzene-1,3-dicarboxylic acid has a molecular weight of 250.29 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-methylpropyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 154102883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).